Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5064. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\B3-Opt-prod ucts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.79299 -1.30241 -0.02964 C -2.02142 -0.67106 -0.65887 C -2.02142 0.671 -0.6589 C -0.79301 1.3024 -0.0297 H -0.81833 -2.40918 -0.04076 H -2.80195 -1.30832 -1.04247 H -2.80196 1.30823 -1.04254 H -0.81837 2.40918 -0.04087 C -0.69356 -0.77205 1.42425 H 0.22513 -1.16678 1.89407 H -1.54023 -1.15926 2.01683 C -0.69359 0.77211 1.42422 H 0.22507 1.16689 1.89405 H -1.5403 1.15931 2.01675 C 2.29468 0.00001 0.33649 C 0.4177 0.77872 -0.85087 C 0.41771 -0.77875 -0.85084 H 2.1191 0.00001 1.4215 H 0.45593 1.23102 -1.86023 H 0.45592 -1.23107 -1.86019 H 3.3497 0.00002 0.02718 O 1.67536 -1.15777 -0.25126 O 1.67534 1.15778 -0.25126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 estimate D2E/DX2 ! ! R2 R(1,5) 1.1071 estimate D2E/DX2 ! ! R3 R(1,9) 1.5508 estimate D2E/DX2 ! ! R4 R(1,17) 1.5538 estimate D2E/DX2 ! ! R5 R(2,3) 1.3421 estimate D2E/DX2 ! ! R6 R(2,6) 1.0782 estimate D2E/DX2 ! ! R7 R(3,4) 1.5178 estimate D2E/DX2 ! ! R8 R(3,7) 1.0782 estimate D2E/DX2 ! ! R9 R(4,8) 1.1071 estimate D2E/DX2 ! ! R10 R(4,12) 1.5508 estimate D2E/DX2 ! ! R11 R(4,16) 1.5538 estimate D2E/DX2 ! ! R12 R(9,10) 1.1048 estimate D2E/DX2 ! ! R13 R(9,11) 1.1036 estimate D2E/DX2 ! ! R14 R(9,12) 1.5442 estimate D2E/DX2 ! ! R15 R(12,13) 1.1048 estimate D2E/DX2 ! ! R16 R(12,14) 1.1036 estimate D2E/DX2 ! ! R17 R(15,18) 1.0991 estimate D2E/DX2 ! ! R18 R(15,21) 1.0994 estimate D2E/DX2 ! ! R19 R(15,22) 1.4386 estimate D2E/DX2 ! ! R20 R(15,23) 1.4386 estimate D2E/DX2 ! ! R21 R(16,17) 1.5575 estimate D2E/DX2 ! ! R22 R(16,19) 1.1067 estimate D2E/DX2 ! ! R23 R(16,23) 1.4439 estimate D2E/DX2 ! ! R24 R(17,20) 1.1067 estimate D2E/DX2 ! ! R25 R(17,22) 1.4439 estimate D2E/DX2 ! ! A1 A(2,1,5) 113.1512 estimate D2E/DX2 ! ! A2 A(2,1,9) 107.3557 estimate D2E/DX2 ! ! A3 A(2,1,17) 105.7441 estimate D2E/DX2 ! ! A4 A(5,1,9) 110.657 estimate D2E/DX2 ! ! A5 A(5,1,17) 110.4527 estimate D2E/DX2 ! ! A6 A(9,1,17) 109.2849 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.582 estimate D2E/DX2 ! ! A8 A(1,2,6) 119.1809 estimate D2E/DX2 ! ! A9 A(3,2,6) 126.2305 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.582 estimate D2E/DX2 ! ! A11 A(2,3,7) 126.2305 estimate D2E/DX2 ! ! A12 A(4,3,7) 119.1809 estimate D2E/DX2 ! ! A13 A(3,4,8) 113.1513 estimate D2E/DX2 ! ! A14 A(3,4,12) 107.3553 estimate D2E/DX2 ! ! A15 A(3,4,16) 105.7444 estimate D2E/DX2 ! ! A16 A(8,4,12) 110.6569 estimate D2E/DX2 ! ! A17 A(8,4,16) 110.4527 estimate D2E/DX2 ! ! A18 A(12,4,16) 109.2851 estimate D2E/DX2 ! ! A19 A(1,9,10) 109.2576 estimate D2E/DX2 ! ! A20 A(1,9,11) 109.525 estimate D2E/DX2 ! ! A21 A(1,9,12) 109.9971 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.5143 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.9357 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.5397 estimate D2E/DX2 ! ! A25 A(4,12,9) 109.997 estimate D2E/DX2 ! ! A26 A(4,12,13) 109.2578 estimate D2E/DX2 ! ! A27 A(4,12,14) 109.5247 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.9356 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.5397 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.5147 estimate D2E/DX2 ! ! A31 A(18,15,21) 115.5324 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.5447 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.5444 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.3487 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.349 estimate D2E/DX2 ! ! A36 A(22,15,23) 107.1849 estimate D2E/DX2 ! ! A37 A(4,16,17) 109.6956 estimate D2E/DX2 ! ! A38 A(4,16,19) 111.7877 estimate D2E/DX2 ! ! A39 A(4,16,23) 111.7604 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.1225 estimate D2E/DX2 ! ! A41 A(17,16,23) 105.2192 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.9668 estimate D2E/DX2 ! ! A43 A(1,17,16) 109.6954 estimate D2E/DX2 ! ! A44 A(1,17,20) 111.7874 estimate D2E/DX2 ! ! A45 A(1,17,22) 111.7608 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.1228 estimate D2E/DX2 ! ! A47 A(16,17,22) 105.2191 estimate D2E/DX2 ! ! A48 A(20,17,22) 103.9667 estimate D2E/DX2 ! ! A49 A(15,22,17) 109.4735 estimate D2E/DX2 ! ! A50 A(15,23,16) 109.4736 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 179.9082 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 0.7844 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 57.5232 estimate D2E/DX2 ! ! D4 D(9,1,2,6) -121.6007 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -59.0677 estimate D2E/DX2 ! ! D6 D(17,1,2,6) 121.8085 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -176.7219 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 66.9594 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -54.7219 estimate D2E/DX2 ! ! D10 D(5,1,9,10) 59.3576 estimate D2E/DX2 ! ! D11 D(5,1,9,11) -56.9611 estimate D2E/DX2 ! ! D12 D(5,1,9,12) -178.6424 estimate D2E/DX2 ! ! D13 D(17,1,9,10) -62.4831 estimate D2E/DX2 ! ! D14 D(17,1,9,11) -178.8018 estimate D2E/DX2 ! ! D15 D(17,1,9,12) 59.5169 estimate D2E/DX2 ! ! D16 D(2,1,17,16) 55.946 estimate D2E/DX2 ! ! D17 D(2,1,17,20) -71.6845 estimate D2E/DX2 ! ! D18 D(2,1,17,22) 172.2482 estimate D2E/DX2 ! ! D19 D(5,1,17,16) 178.705 estimate D2E/DX2 ! ! D20 D(5,1,17,20) 51.0745 estimate D2E/DX2 ! ! D21 D(5,1,17,22) -64.9928 estimate D2E/DX2 ! ! D22 D(9,1,17,16) -59.3313 estimate D2E/DX2 ! ! D23 D(9,1,17,20) 173.0383 estimate D2E/DX2 ! ! D24 D(9,1,17,22) 56.9709 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -0.0004 estimate D2E/DX2 ! ! D26 D(1,2,3,7) -179.0517 estimate D2E/DX2 ! ! D27 D(6,2,3,4) 179.0513 estimate D2E/DX2 ! ! D28 D(6,2,3,7) -0.0001 estimate D2E/DX2 ! ! D29 D(2,3,4,8) -179.9077 estimate D2E/DX2 ! ! D30 D(2,3,4,12) -57.523 estimate D2E/DX2 ! ! D31 D(2,3,4,16) 59.0679 estimate D2E/DX2 ! ! D32 D(7,3,4,8) -0.7842 estimate D2E/DX2 ! ! D33 D(7,3,4,12) 121.6005 estimate D2E/DX2 ! ! D34 D(7,3,4,16) -121.8086 estimate D2E/DX2 ! ! D35 D(3,4,12,9) 54.7238 estimate D2E/DX2 ! ! D36 D(3,4,12,13) 176.7238 estimate D2E/DX2 ! ! D37 D(3,4,12,14) -66.9572 estimate D2E/DX2 ! ! D38 D(8,4,12,9) 178.6441 estimate D2E/DX2 ! ! D39 D(8,4,12,13) -59.3559 estimate D2E/DX2 ! ! D40 D(8,4,12,14) 56.963 estimate D2E/DX2 ! ! D41 D(16,4,12,9) -59.5151 estimate D2E/DX2 ! ! D42 D(16,4,12,13) 62.4849 estimate D2E/DX2 ! ! D43 D(16,4,12,14) 178.8038 estimate D2E/DX2 ! ! D44 D(3,4,16,17) -55.9446 estimate D2E/DX2 ! ! D45 D(3,4,16,19) 71.6857 estimate D2E/DX2 ! ! D46 D(3,4,16,23) -172.2469 estimate D2E/DX2 ! ! D47 D(8,4,16,17) -178.7039 estimate D2E/DX2 ! ! D48 D(8,4,16,19) -51.0736 estimate D2E/DX2 ! ! D49 D(8,4,16,23) 64.9939 estimate D2E/DX2 ! ! D50 D(12,4,16,17) 59.3323 estimate D2E/DX2 ! ! D51 D(12,4,16,19) -173.0374 estimate D2E/DX2 ! ! D52 D(12,4,16,23) -56.9699 estimate D2E/DX2 ! ! D53 D(1,9,12,4) -0.0013 estimate D2E/DX2 ! ! D54 D(1,9,12,13) -120.9996 estimate D2E/DX2 ! ! D55 D(1,9,12,14) 121.0729 estimate D2E/DX2 ! ! D56 D(10,9,12,4) 120.9967 estimate D2E/DX2 ! ! D57 D(10,9,12,13) -0.0015 estimate D2E/DX2 ! ! D58 D(10,9,12,14) -117.9291 estimate D2E/DX2 ! ! D59 D(11,9,12,4) -121.076 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 117.9258 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -0.0018 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 100.3255 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -133.5123 estimate D2E/DX2 ! ! D64 D(23,15,22,17) -18.4493 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -100.3265 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 133.5113 estimate D2E/DX2 ! ! D67 D(22,15,23,16) 18.4484 estimate D2E/DX2 ! ! D68 D(4,16,17,1) -0.001 estimate D2E/DX2 ! ! D69 D(4,16,17,20) 126.3154 estimate D2E/DX2 ! ! D70 D(4,16,17,22) -120.3632 estimate D2E/DX2 ! ! D71 D(19,16,17,1) -126.3176 estimate D2E/DX2 ! ! D72 D(19,16,17,20) -0.0012 estimate D2E/DX2 ! ! D73 D(19,16,17,22) 113.3202 estimate D2E/DX2 ! ! D74 D(23,16,17,1) 120.3609 estimate D2E/DX2 ! ! D75 D(23,16,17,20) -113.3227 estimate D2E/DX2 ! ! D76 D(23,16,17,22) -0.0012 estimate D2E/DX2 ! ! D77 D(4,16,23,15) 107.7672 estimate D2E/DX2 ! ! D78 D(17,16,23,15) -11.2234 estimate D2E/DX2 ! ! D79 D(19,16,23,15) -131.4957 estimate D2E/DX2 ! ! D80 D(1,17,22,15) -107.765 estimate D2E/DX2 ! ! D81 D(16,17,22,15) 11.2255 estimate D2E/DX2 ! ! D82 D(20,17,22,15) 131.498 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792986 -1.302409 -0.029641 2 6 0 -2.021416 -0.671056 -0.658867 3 6 0 -2.021425 0.671002 -0.658901 4 6 0 -0.793008 1.302403 -0.029698 5 1 0 -0.818326 -2.409184 -0.040764 6 1 0 -2.801945 -1.308315 -1.042474 7 1 0 -2.801962 1.308232 -1.042541 8 1 0 -0.818365 2.409177 -0.040869 9 6 0 -0.693557 -0.772049 1.424248 10 1 0 0.225133 -1.166779 1.894073 11 1 0 -1.540225 -1.159260 2.016827 12 6 0 -0.693590 0.772108 1.424216 13 1 0 0.225069 1.166894 1.894048 14 1 0 -1.540295 1.159307 2.016753 15 6 0 2.294683 0.000010 0.336486 16 6 0 0.417700 0.778723 -0.850865 17 6 0 0.417706 -0.778746 -0.850844 18 1 0 2.119096 0.000013 1.421502 19 1 0 0.455929 1.231017 -1.860230 20 1 0 0.455917 -1.231073 -1.860194 21 1 0 3.349697 0.000016 0.027180 22 8 0 1.675363 -1.157774 -0.251255 23 8 0 1.675341 1.157780 -0.251259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517752 0.000000 3 C 2.408191 1.342058 0.000000 4 C 2.604812 2.408190 1.517752 0.000000 5 H 1.107121 2.202400 3.364088 3.711690 0.000000 6 H 2.249840 1.078183 2.161952 3.446359 2.479935 7 H 3.446360 2.161953 1.078184 2.249840 4.330999 8 H 3.711690 3.364088 2.202401 1.107121 4.818361 9 C 1.550794 2.472403 2.860968 2.535192 2.200463 10 H 2.180742 3.436601 3.865506 3.291560 2.525069 11 H 2.183321 2.762105 3.277336 3.287306 2.513390 12 C 2.535192 2.860958 2.472397 1.550794 3.504618 13 H 3.291576 3.865505 3.436596 2.180743 4.197678 14 H 3.287285 3.277293 2.762074 2.183318 4.181955 15 C 3.371060 4.479929 4.479935 3.371076 3.954410 16 C 2.543871 2.843943 2.449038 1.553824 3.513798 17 C 1.553825 2.449034 2.843936 2.543873 2.200530 18 H 3.504617 4.682105 4.682117 3.504647 4.070737 19 H 3.365872 3.346400 2.809643 2.217157 4.264416 20 H 2.217154 2.809624 3.346374 3.365862 2.514352 21 H 4.342967 5.456176 5.456178 4.342977 4.814694 22 O 2.482494 3.750895 4.144495 3.492050 2.798003 23 O 3.492031 4.144490 3.750894 2.482489 4.357283 6 7 8 9 10 6 H 0.000000 7 H 2.616547 0.000000 8 H 4.330999 2.479936 0.000000 9 C 3.289012 3.854606 3.504617 0.000000 10 H 4.219780 4.890060 4.197660 1.104780 0.000000 11 H 3.312624 4.127981 4.181978 1.103598 1.769637 12 C 3.854592 3.289005 2.200463 1.544157 2.196383 13 H 4.890055 4.219769 2.525059 2.196380 2.333673 14 H 4.127928 3.312591 2.513397 2.190471 2.922749 15 C 5.439565 5.439573 3.954434 3.272442 2.840864 16 C 3.841687 3.268538 2.200530 2.969162 3.369977 17 C 3.268535 3.841678 3.513799 2.531994 2.778889 18 H 5.656814 5.656833 4.070783 2.916694 2.274164 19 H 4.210781 3.359826 2.514351 4.015145 4.460660 20 H 3.359806 4.210748 4.264406 3.509922 3.761903 21 H 6.379545 6.379549 4.814710 4.346928 3.822251 22 O 4.549173 5.172404 4.357302 2.927093 2.589533 23 O 5.172401 4.549176 2.798004 3.484715 3.479817 11 12 13 14 15 11 H 0.000000 12 C 2.190470 0.000000 13 H 2.922726 1.104777 0.000000 14 H 2.318567 1.103600 1.769640 0.000000 15 C 4.344419 3.272471 2.840936 4.344459 0.000000 16 C 3.976544 2.531996 2.778908 3.493111 2.353564 17 C 3.493111 2.969179 3.370023 3.976547 2.353562 18 H 3.884451 2.916735 2.274258 3.884511 1.099132 19 H 4.972889 3.509925 3.761916 4.361313 3.118005 20 H 4.361311 4.015152 4.460703 4.972876 3.118017 21 H 5.404993 4.346954 3.822316 5.405033 1.099420 22 O 3.934997 3.484765 3.479908 4.566528 1.438562 23 O 4.566481 2.927079 2.589539 3.934996 1.438562 16 17 18 19 20 16 C 0.000000 17 C 1.557469 0.000000 18 H 2.943601 2.943595 0.000000 19 H 1.106729 2.249326 3.879595 0.000000 20 H 2.249330 1.106728 3.879596 2.462090 0.000000 21 H 3.158157 3.158159 1.859708 3.667639 3.667659 22 O 2.385638 1.443908 2.082183 3.127642 2.020175 23 O 1.443909 2.385641 2.082180 2.020177 3.127665 21 22 23 21 H 0.000000 22 O 2.054604 0.000000 23 O 2.054608 2.315554 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792986 1.302409 -0.029641 2 6 0 2.021416 0.671056 -0.658867 3 6 0 2.021425 -0.671002 -0.658901 4 6 0 0.793008 -1.302403 -0.029698 5 1 0 0.818326 2.409184 -0.040764 6 1 0 2.801945 1.308315 -1.042474 7 1 0 2.801962 -1.308232 -1.042541 8 1 0 0.818365 -2.409177 -0.040869 9 6 0 0.693557 0.772049 1.424248 10 1 0 -0.225133 1.166779 1.894073 11 1 0 1.540225 1.159260 2.016827 12 6 0 0.693590 -0.772108 1.424216 13 1 0 -0.225069 -1.166894 1.894048 14 1 0 1.540295 -1.159307 2.016753 15 6 0 -2.294683 -0.000010 0.336486 16 6 0 -0.417700 -0.778723 -0.850865 17 6 0 -0.417706 0.778746 -0.850844 18 1 0 -2.119096 -0.000013 1.421502 19 1 0 -0.455929 -1.231017 -1.860230 20 1 0 -0.455917 1.231073 -1.860194 21 1 0 -3.349697 -0.000016 0.027180 22 8 0 -1.675363 1.157774 -0.251255 23 8 0 -1.675341 -1.157780 -0.251259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948898 1.1848358 1.0821047 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.498526186184 2.461196598541 -0.056013441441 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.498526186184 2.461196598541 -0.056013441441 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.498526186184 2.461196598541 -0.056013441441 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.498526186184 2.461196598541 -0.056013441441 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.819922513846 1.268112440901 -1.245078257132 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.819922513846 1.268112440901 -1.245078257132 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.819922513846 1.268112440901 -1.245078257132 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.819922513846 1.268112440901 -1.245078257132 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.819939636679 -1.268009633546 -1.245142507821 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 3.819939636679 -1.268009633546 -1.245142507821 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 3.819939636679 -1.268009633546 -1.245142507821 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.819939636679 -1.268009633546 -1.245142507821 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.498567983942 -2.461184709111 -0.056121155831 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.498567983942 -2.461184709111 -0.056121155831 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.498567983942 -2.461184709111 -0.056121155831 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.498567983942 -2.461184709111 -0.056121155831 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 1.546411751307 4.552698241442 -0.077032865217 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 1.546411751307 4.552698241442 -0.077032865217 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.294908507873 2.472357493674 -1.969990429790 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.294908507873 2.472357493674 -1.969990429790 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 5.294940858008 -2.472199750148 -1.970117041441 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 5.294940858008 -2.472199750148 -1.970117041441 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.546485864578 -4.552684457931 -0.077231286461 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.546485864578 -4.552684457931 -0.077231286461 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.310632652082 1.458961438162 2.691438596174 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 1.310632652082 1.458961438162 2.691438596174 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 1.310632652082 1.458961438162 2.691438596174 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.310632652082 1.458961438162 2.691438596174 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.425439882851 2.204892955670 3.579279176557 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.425439882851 2.204892955670 3.579279176557 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 2.910603264294 2.190684256541 3.811250618273 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 2.910603264294 2.190684256541 3.811250618273 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.310695145705 -1.459072398014 2.691378124938 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 1.310695145705 -1.459072398014 2.691378124938 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 1.310695145705 -1.459072398014 2.691378124938 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.310695145705 -1.459072398014 2.691378124938 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.425318739889 -2.205109898034 3.579231933403 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -0.425318739889 -2.205109898034 3.579231933403 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.910735744314 -2.190772394200 3.811110778539 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.910735744314 -2.190772394200 3.811110778539 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.336322500924 -0.000018886992 0.635866318414 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.336322500924 -0.000018886992 0.635866318414 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.336322500924 -0.000018886992 0.635866318414 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.336322500924 -0.000018886992 0.635866318414 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.789338607942 -1.471573031855 -1.607901895194 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -0.789338607942 -1.471573031855 -1.607901895194 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -0.789338607942 -1.471573031855 -1.607901895194 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.789338607942 -1.471573031855 -1.607901895194 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.789350080103 1.471616838603 -1.607862210945 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -0.789350080103 1.471616838603 -1.607862210945 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -0.789350080103 1.471616838603 -1.607862210945 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.789350080103 1.471616838603 -1.607862210945 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.004511158429 -0.000024541085 2.686249408213 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.004511158429 -0.000024541085 2.686249408213 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.861580909418 -2.326284826687 -3.515325313314 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.861580909418 -2.326284826687 -3.515325313314 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.861558444226 2.326390987830 -3.515257283173 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.861558444226 2.326390987830 -3.515257283173 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.330010027284 -0.000030315986 0.051362687156 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.330010027284 -0.000030315986 0.051362687156 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.165977411772 2.187875847252 -0.474803208655 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.165977411772 2.187875847252 -0.474803208655 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.165977411772 2.187875847252 -0.474803208655 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.165977411772 2.187875847252 -0.474803208655 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.165935638865 -2.187887058654 -0.474810767559 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.165935638865 -2.187887058654 -0.474810767559 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.165935638865 -2.187887058654 -0.474810767559 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.165935638865 -2.187887058654 -0.474810767559 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1256685521 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580172067 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14763 -19.14762 -10.27741 -10.24074 -10.24056 Alpha occ. eigenvalues -- -10.19397 -10.19394 -10.18546 -10.18463 -10.18385 Alpha occ. eigenvalues -- -10.18366 -1.06637 -0.98002 -0.86153 -0.74916 Alpha occ. eigenvalues -- -0.74810 -0.74031 -0.63807 -0.61420 -0.59073 Alpha occ. eigenvalues -- -0.58675 -0.52512 -0.50801 -0.49502 -0.47924 Alpha occ. eigenvalues -- -0.44839 -0.43075 -0.42883 -0.40656 -0.40353 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37262 -0.35266 -0.32931 Alpha occ. eigenvalues -- -0.32197 -0.30264 -0.30193 -0.26082 -0.25983 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07741 0.09617 0.10963 0.12297 Alpha virt. eigenvalues -- 0.13056 0.13834 0.14129 0.15495 0.17104 Alpha virt. eigenvalues -- 0.17110 0.17182 0.19825 0.20076 0.21003 Alpha virt. eigenvalues -- 0.21292 0.22473 0.22575 0.24147 0.24394 Alpha virt. eigenvalues -- 0.25303 0.27974 0.31420 0.34448 0.39518 Alpha virt. eigenvalues -- 0.42257 0.48623 0.49997 0.51477 0.53133 Alpha virt. eigenvalues -- 0.54809 0.55665 0.56261 0.59279 0.59884 Alpha virt. eigenvalues -- 0.60435 0.62279 0.63955 0.64067 0.66154 Alpha virt. eigenvalues -- 0.67636 0.67879 0.71029 0.71286 0.76817 Alpha virt. eigenvalues -- 0.79115 0.80529 0.80978 0.82926 0.83010 Alpha virt. eigenvalues -- 0.83962 0.84421 0.85293 0.85983 0.86571 Alpha virt. eigenvalues -- 0.88000 0.89806 0.91347 0.91365 0.93357 Alpha virt. eigenvalues -- 0.93761 0.94216 0.96162 1.03117 1.03664 Alpha virt. eigenvalues -- 1.07408 1.10334 1.11334 1.16166 1.17368 Alpha virt. eigenvalues -- 1.20414 1.22194 1.25954 1.30556 1.33183 Alpha virt. eigenvalues -- 1.37712 1.39370 1.49000 1.49428 1.53743 Alpha virt. eigenvalues -- 1.58193 1.58960 1.63593 1.64063 1.67747 Alpha virt. eigenvalues -- 1.69805 1.71822 1.73113 1.76142 1.77602 Alpha virt. eigenvalues -- 1.79276 1.82327 1.82691 1.86575 1.89710 Alpha virt. eigenvalues -- 1.92380 1.93219 1.96645 1.99088 2.00896 Alpha virt. eigenvalues -- 2.02535 2.04852 2.05060 2.07261 2.10156 Alpha virt. eigenvalues -- 2.11852 2.12468 2.18815 2.19877 2.20259 Alpha virt. eigenvalues -- 2.23601 2.25154 2.30640 2.35094 2.37156 Alpha virt. eigenvalues -- 2.38493 2.40628 2.42822 2.43778 2.44721 Alpha virt. eigenvalues -- 2.47302 2.53449 2.57486 2.60870 2.66161 Alpha virt. eigenvalues -- 2.66687 2.69708 2.69728 2.73103 2.77425 Alpha virt. eigenvalues -- 2.78656 2.82343 2.87190 2.89516 2.91322 Alpha virt. eigenvalues -- 2.99831 3.15205 3.99732 4.17095 4.18437 Alpha virt. eigenvalues -- 4.26438 4.28149 4.41674 4.42829 4.55712 Alpha virt. eigenvalues -- 4.56496 4.70937 5.02846 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14762 -10.27741 -10.24074 -10.24056 1 1 C 1S 0.00001 0.00001 0.00006 0.00129 0.00122 2 2S 0.00002 0.00004 0.00022 -0.00023 -0.00062 3 2PX -0.00003 -0.00005 0.00000 0.00007 -0.00024 4 2PY -0.00001 0.00000 -0.00004 0.00006 0.00006 5 2PZ 0.00001 0.00001 0.00002 0.00000 -0.00026 6 3S 0.00050 0.00011 -0.00141 0.00331 0.00736 7 3PX 0.00018 0.00027 0.00033 -0.00180 -0.00265 8 3PY -0.00021 -0.00003 0.00080 -0.00065 -0.00254 9 3PZ -0.00001 -0.00026 -0.00060 -0.00052 -0.00021 10 4XX 0.00001 -0.00001 0.00002 -0.00022 -0.00013 11 4YY 0.00003 0.00002 0.00004 -0.00012 -0.00024 12 4ZZ 0.00001 0.00001 0.00004 -0.00023 -0.00027 13 4XY -0.00002 -0.00003 -0.00003 0.00001 0.00006 14 4XZ -0.00002 0.00000 0.00004 -0.00006 -0.00007 15 4YZ -0.00001 0.00000 0.00003 -0.00004 -0.00001 16 2 C 1S 0.00003 0.00002 -0.00002 -0.00009 -0.00008 17 2S 0.00012 0.00008 -0.00008 -0.00022 -0.00019 18 2PX -0.00003 -0.00001 0.00001 0.00007 0.00009 19 2PY 0.00001 -0.00002 0.00005 0.00001 -0.00004 20 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00011 21 3S -0.00105 -0.00043 0.00017 0.00057 -0.00050 22 3PX 0.00060 0.00023 -0.00030 -0.00022 0.00003 23 3PY 0.00028 -0.00008 -0.00027 0.00010 0.00075 24 3PZ -0.00019 -0.00004 0.00013 0.00006 -0.00001 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 26 4YY 0.00003 0.00002 -0.00002 -0.00005 -0.00014 27 4ZZ 0.00005 0.00005 -0.00003 -0.00011 -0.00011 28 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 29 4XZ 0.00001 0.00000 -0.00002 0.00005 0.00007 30 4YZ -0.00001 0.00000 0.00000 0.00006 0.00003 31 3 C 1S -0.00002 0.00002 -0.00002 -0.00009 0.00008 32 2S -0.00011 0.00009 -0.00008 -0.00022 0.00019 33 2PX 0.00003 -0.00002 0.00001 0.00007 -0.00009 34 2PY 0.00001 0.00001 -0.00005 -0.00001 -0.00004 35 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 36 3S 0.00101 -0.00052 0.00017 0.00057 0.00050 37 3PX -0.00058 0.00028 -0.00030 -0.00022 -0.00003 38 3PY 0.00029 0.00005 0.00027 -0.00010 0.00075 39 3PZ 0.00018 -0.00005 0.00013 0.00006 0.00001 40 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 41 4YY -0.00003 0.00003 -0.00002 -0.00005 0.00014 42 4ZZ -0.00005 0.00006 -0.00003 -0.00011 0.00011 43 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 44 4XZ -0.00001 0.00000 -0.00002 0.00005 -0.00007 45 4YZ -0.00001 0.00000 0.00000 -0.00006 0.00003 46 4 C 1S -0.00001 0.00001 0.00006 0.00129 -0.00122 47 2S -0.00002 0.00004 0.00022 -0.00023 0.00062 48 2PX 0.00003 -0.00005 0.00000 0.00007 0.00024 49 2PY -0.00001 0.00000 0.00004 -0.00006 0.00006 50 2PZ -0.00001 0.00001 0.00002 0.00000 0.00026 51 3S -0.00049 0.00016 -0.00141 0.00331 -0.00736 52 3PX -0.00016 0.00029 0.00033 -0.00180 0.00265 53 3PY -0.00021 0.00005 -0.00080 0.00065 -0.00254 54 3PZ -0.00001 -0.00026 -0.00060 -0.00052 0.00021 55 4XX -0.00002 -0.00001 0.00002 -0.00022 0.00013 56 4YY -0.00003 0.00002 0.00004 -0.00012 0.00024 57 4ZZ -0.00001 0.00001 0.00004 -0.00023 0.00027 58 4XY -0.00002 0.00003 0.00003 -0.00001 0.00006 59 4XZ 0.00002 0.00000 0.00004 -0.00006 0.00007 60 4YZ -0.00001 0.00000 -0.00003 0.00004 -0.00001 61 5 H 1S 0.00002 0.00001 0.00001 -0.00014 -0.00010 62 2S 0.00004 0.00002 -0.00023 0.00015 0.00026 63 6 H 1S -0.00001 0.00001 0.00003 0.00001 -0.00002 64 2S -0.00017 -0.00003 0.00016 -0.00001 -0.00013 65 7 H 1S 0.00002 0.00001 0.00003 0.00001 0.00002 66 2S 0.00017 -0.00005 0.00016 -0.00001 0.00013 67 8 H 1S -0.00001 0.00001 0.00001 -0.00014 0.00010 68 2S -0.00003 0.00002 -0.00023 0.00015 -0.00026 69 9 C 1S 0.00001 -0.00001 -0.00006 -0.00010 -0.00017 70 2S 0.00002 -0.00007 -0.00014 -0.00021 -0.00045 71 2PX -0.00005 -0.00001 0.00011 0.00012 0.00014 72 2PY 0.00000 0.00003 0.00005 0.00005 -0.00005 73 2PZ -0.00004 -0.00002 0.00000 0.00015 0.00027 74 3S -0.00016 0.00039 0.00111 0.00006 0.00066 75 3PX 0.00021 -0.00009 -0.00034 -0.00053 -0.00152 76 3PY 0.00012 0.00003 0.00011 -0.00016 -0.00105 77 3PZ 0.00025 -0.00006 -0.00055 -0.00021 -0.00026 78 4XX 0.00003 -0.00002 -0.00009 -0.00006 -0.00011 79 4YY 0.00002 -0.00002 -0.00007 -0.00010 -0.00014 80 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 -0.00016 81 4XY -0.00001 0.00000 -0.00005 0.00002 0.00009 82 4XZ 0.00003 0.00002 -0.00002 0.00005 0.00006 83 4YZ -0.00001 0.00000 -0.00002 -0.00001 0.00008 84 10 H 1S 0.00008 0.00002 -0.00009 -0.00002 -0.00017 85 2S -0.00011 -0.00017 -0.00021 -0.00038 -0.00045 86 11 H 1S -0.00004 -0.00001 0.00000 0.00003 0.00008 87 2S -0.00015 -0.00001 0.00018 0.00047 0.00094 88 12 C 1S -0.00001 -0.00001 -0.00006 -0.00010 0.00017 89 2S -0.00002 -0.00006 -0.00014 -0.00021 0.00045 90 2PX 0.00005 -0.00001 0.00011 0.00012 -0.00014 91 2PY 0.00000 -0.00003 -0.00005 -0.00005 -0.00005 92 2PZ 0.00003 -0.00002 0.00000 0.00015 -0.00027 93 3S 0.00020 0.00037 0.00111 0.00006 -0.00066 94 3PX -0.00021 -0.00007 -0.00034 -0.00053 0.00152 95 3PY 0.00012 -0.00004 -0.00011 0.00016 -0.00105 96 3PZ -0.00025 -0.00003 -0.00055 -0.00021 0.00026 97 4XX -0.00004 -0.00001 -0.00009 -0.00006 0.00011 98 4YY -0.00002 -0.00001 -0.00007 -0.00010 0.00014 99 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 0.00016 100 4XY -0.00001 0.00000 0.00005 -0.00002 0.00009 101 4XZ -0.00002 0.00002 -0.00002 0.00005 -0.00006 102 4YZ -0.00001 0.00000 0.00002 0.00001 0.00008 103 13 H 1S -0.00008 0.00003 -0.00009 -0.00002 0.00017 104 2S 0.00009 -0.00018 -0.00021 -0.00038 0.00045 105 14 H 1S 0.00003 -0.00002 0.00000 0.00003 -0.00008 106 2S 0.00015 -0.00002 0.00018 0.00047 -0.00094 107 15 C 1S 0.00000 0.00003 0.99308 0.00006 0.00000 108 2S 0.00001 0.00033 0.04859 -0.00066 0.00000 109 2PX 0.00001 0.00017 0.00073 -0.00005 0.00000 110 2PY 0.00041 -0.00002 0.00000 0.00000 -0.00017 111 2PZ -0.00001 -0.00020 -0.00049 -0.00005 0.00000 112 3S -0.00012 -0.00293 -0.01443 0.00258 0.00000 113 3PX -0.00002 -0.00055 -0.00109 0.00150 0.00000 114 3PY -0.00111 0.00005 0.00000 0.00000 0.00002 115 3PZ 0.00003 0.00067 0.00011 -0.00037 0.00000 116 4XX 0.00001 0.00012 -0.00869 0.00004 0.00000 117 4YY 0.00002 0.00041 -0.00875 -0.00006 0.00000 118 4ZZ 0.00000 0.00012 -0.00872 -0.00012 0.00000 119 4XY 0.00015 -0.00001 0.00000 0.00000 -0.00002 120 4XZ 0.00000 -0.00010 0.00002 -0.00020 0.00000 121 4YZ -0.00017 0.00001 0.00000 0.00000 -0.00003 122 16 C 1S -0.00001 0.00000 -0.00018 0.70229 -0.70255 123 2S -0.00008 0.00015 -0.00041 0.03503 -0.03654 124 2PX 0.00023 -0.00020 0.00003 -0.00036 0.00026 125 2PY 0.00009 -0.00009 -0.00015 0.00010 0.00002 126 2PZ -0.00010 0.00008 -0.00002 0.00042 -0.00053 127 3S 0.00158 -0.00128 0.00131 -0.01058 0.02666 128 3PX -0.00119 0.00069 -0.00063 -0.00027 0.00017 129 3PY -0.00023 0.00037 0.00045 0.00072 0.00519 130 3PZ 0.00046 -0.00018 0.00087 -0.00158 0.00539 131 4XX -0.00019 0.00014 0.00007 -0.00615 0.00588 132 4YY -0.00009 0.00003 -0.00008 -0.00640 0.00577 133 4ZZ -0.00005 0.00004 -0.00006 -0.00607 0.00566 134 4XY -0.00006 0.00008 -0.00003 0.00005 0.00001 135 4XZ 0.00007 -0.00007 -0.00013 -0.00005 0.00002 136 4YZ 0.00003 -0.00005 0.00001 0.00012 0.00002 137 17 C 1S 0.00001 0.00000 -0.00018 0.70217 0.70267 138 2S 0.00009 0.00015 -0.00041 0.03502 0.03654 139 2PX -0.00024 -0.00018 0.00003 -0.00036 -0.00026 140 2PY 0.00009 0.00008 0.00015 -0.00010 0.00002 141 2PZ 0.00010 0.00007 -0.00002 0.00042 0.00053 142 3S -0.00168 -0.00114 0.00131 -0.01058 -0.02666 143 3PX 0.00124 0.00059 -0.00063 -0.00027 -0.00017 144 3PY -0.00026 -0.00035 -0.00045 -0.00072 0.00519 145 3PZ -0.00047 -0.00014 0.00087 -0.00158 -0.00539 146 4XX 0.00020 0.00012 0.00007 -0.00615 -0.00588 147 4YY 0.00010 0.00002 -0.00008 -0.00640 -0.00577 148 4ZZ 0.00005 0.00003 -0.00006 -0.00607 -0.00566 149 4XY -0.00006 -0.00007 0.00003 -0.00005 0.00001 150 4XZ -0.00008 -0.00006 -0.00013 -0.00005 -0.00002 151 4YZ 0.00003 0.00005 -0.00001 -0.00012 0.00002 152 18 H 1S 0.00001 0.00013 -0.00005 -0.00017 0.00000 153 2S 0.00000 0.00008 0.00298 -0.00034 0.00000 154 19 H 1S -0.00008 0.00008 0.00004 -0.00019 -0.00010 155 2S 0.00000 0.00008 0.00021 0.00147 -0.00075 156 20 H 1S 0.00009 0.00008 0.00004 -0.00019 0.00010 157 2S 0.00001 0.00008 0.00021 0.00147 0.00075 158 21 H 1S 0.00001 0.00018 -0.00019 -0.00002 0.00000 159 2S 0.00000 0.00011 0.00235 0.00025 0.00000 160 22 O 1S 0.73066 0.67203 -0.00010 -0.00007 -0.00019 161 2S 0.01889 0.01745 -0.00013 -0.00015 -0.00071 162 2PX 0.00023 0.00021 0.00009 -0.00008 -0.00006 163 2PY -0.00060 -0.00053 0.00002 0.00000 0.00002 164 2PZ 0.00003 0.00005 -0.00006 0.00005 0.00000 165 3S 0.00968 0.00882 0.00191 0.00142 0.00587 166 3PX 0.00035 0.00018 -0.00062 0.00065 0.00168 167 3PY -0.00023 -0.00037 0.00000 0.00030 -0.00068 168 3PZ -0.00009 -0.00007 0.00039 -0.00031 -0.00015 169 4XX -0.00607 -0.00555 -0.00024 -0.00037 -0.00052 170 4YY -0.00606 -0.00564 -0.00052 -0.00006 -0.00050 171 4ZZ -0.00605 -0.00555 -0.00009 -0.00021 -0.00047 172 4XY -0.00001 0.00000 -0.00016 0.00007 0.00007 173 4XZ 0.00001 0.00005 0.00016 0.00021 0.00027 174 4YZ 0.00002 0.00002 0.00021 -0.00002 -0.00009 175 23 O 1S -0.67202 0.73066 -0.00010 -0.00007 0.00019 176 2S -0.01737 0.01896 -0.00013 -0.00015 0.00071 177 2PX -0.00021 0.00023 0.00009 -0.00008 0.00006 178 2PY -0.00055 0.00058 -0.00002 0.00000 0.00002 179 2PZ -0.00003 0.00005 -0.00006 0.00005 0.00000 180 3S -0.00891 0.00960 0.00191 0.00142 -0.00587 181 3PX -0.00033 0.00021 -0.00062 0.00065 -0.00168 182 3PY -0.00020 0.00039 0.00000 -0.00030 -0.00068 183 3PZ 0.00008 -0.00008 0.00039 -0.00031 0.00015 184 4XX 0.00559 -0.00604 -0.00024 -0.00037 0.00052 185 4YY 0.00557 -0.00612 -0.00052 -0.00006 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151 4YZ 0.00833 152 18 H 1S 0.54213 153 2S 0.32913 154 19 H 1S 0.53415 155 2S 0.32279 156 20 H 1S 0.53415 157 2S 0.32279 158 21 H 1S 0.53888 159 2S 0.31197 160 22 O 1S 1.99238 161 2S 0.89468 162 2PX 0.89268 163 2PY 0.95055 164 2PZ 1.05836 165 3S 1.02985 166 3PX 0.49968 167 3PY 0.56960 168 3PZ 0.62483 169 4XX 0.00430 170 4YY -0.00294 171 4ZZ -0.01009 172 4XY 0.00719 173 4XZ 0.00335 174 4YZ 0.00528 175 23 O 1S 1.99238 176 2S 0.89468 177 2PX 0.89268 178 2PY 0.95055 179 2PZ 1.05836 180 3S 1.02985 181 3PX 0.49968 182 3PY 0.56960 183 3PZ 0.62483 184 4XX 0.00430 185 4YY -0.00294 186 4ZZ -0.01009 187 4XY 0.00719 188 4XZ 0.00335 189 4YZ 0.00528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.068143 0.343017 -0.049411 0.008549 0.369550 -0.044063 2 C 0.343017 4.984003 0.652724 -0.049412 -0.033896 0.367384 3 C -0.049411 0.652724 4.984001 0.343019 0.006465 -0.047088 4 C 0.008549 -0.049412 0.343019 5.068141 -0.000038 0.005331 5 H 0.369550 -0.033896 0.006465 -0.000038 0.608500 -0.006158 6 H -0.044063 0.367384 -0.047088 0.005331 -0.006158 0.592857 7 H 0.005331 -0.047088 0.367384 -0.044063 -0.000115 -0.006087 8 H -0.000038 0.006465 -0.033896 0.369550 0.000001 -0.000115 9 C 0.345121 -0.027297 -0.034157 -0.039864 -0.040281 0.003722 10 H -0.033154 0.005231 0.000926 0.001512 -0.001190 -0.000204 11 H -0.030135 -0.004724 0.002035 0.001719 -0.002429 0.000542 12 C -0.039864 -0.034156 -0.027298 0.345121 0.005116 -0.000178 13 H 0.001512 0.000926 0.005231 -0.033153 -0.000133 0.000021 14 H 0.001718 0.002035 -0.004724 -0.030136 -0.000147 -0.000009 15 C 0.000734 -0.000136 -0.000136 0.000735 -0.000360 0.000001 16 C -0.046601 -0.016828 -0.036261 0.344453 0.005106 -0.000007 17 C 0.344453 -0.036262 -0.016828 -0.046600 -0.035572 0.002530 18 H 0.002592 -0.000114 -0.000114 0.002592 0.000075 0.000001 19 H 0.003152 0.001162 0.001914 -0.057170 -0.000130 0.000006 20 H -0.057171 0.001914 0.001162 0.003152 -0.004830 0.000256 21 H -0.000398 0.000015 0.000015 -0.000398 -0.000002 0.000000 22 O -0.046729 0.002648 0.000857 -0.001101 0.000922 -0.000059 23 O -0.001102 0.000857 0.002648 -0.046730 -0.000068 0.000003 7 8 9 10 11 12 1 C 0.005331 -0.000038 0.345121 -0.033154 -0.030135 -0.039864 2 C -0.047088 0.006465 -0.027297 0.005231 -0.004724 -0.034156 3 C 0.367384 -0.033896 -0.034157 0.000926 0.002035 -0.027298 4 C -0.044063 0.369550 -0.039864 0.001512 0.001719 0.345121 5 H -0.000115 0.000001 -0.040281 -0.001190 -0.002429 0.005116 6 H -0.006087 -0.000115 0.003722 -0.000204 0.000542 -0.000178 7 H 0.592857 -0.006158 -0.000178 0.000021 -0.000009 0.003722 8 H -0.006158 0.608500 0.005116 -0.000133 -0.000147 -0.040281 9 C -0.000178 0.005116 5.092606 0.360271 0.368143 0.356053 10 H 0.000021 -0.000133 0.360271 0.592679 -0.035496 -0.034268 11 H -0.000009 -0.000147 0.368143 -0.035496 0.593573 -0.031222 12 C 0.003722 -0.040281 0.356053 -0.034268 -0.031222 5.092603 13 H -0.000204 -0.001190 -0.034268 -0.010887 0.004334 0.360271 14 H 0.000542 -0.002429 -0.031222 0.004334 -0.011334 0.368143 15 C 0.000001 -0.000360 0.000533 -0.000877 0.000028 0.000533 16 C 0.002530 -0.035572 -0.024026 0.002703 0.000180 -0.025012 17 C -0.000007 0.005106 -0.025012 -0.010013 0.004389 -0.024026 18 H 0.000001 0.000075 -0.000999 0.000133 0.000003 -0.000999 19 H 0.000256 -0.004830 0.000035 -0.000033 0.000008 0.005562 20 H 0.000006 -0.000130 0.005562 0.000240 -0.000132 0.000035 21 H 0.000000 -0.000002 0.000144 0.000142 -0.000002 0.000144 22 O 0.000003 -0.000068 -0.002143 0.010291 0.000184 0.000941 23 O -0.000059 0.000922 0.000941 -0.000406 -0.000018 -0.002142 13 14 15 16 17 18 1 C 0.001512 0.001718 0.000734 -0.046601 0.344453 0.002592 2 C 0.000926 0.002035 -0.000136 -0.016828 -0.036262 -0.000114 3 C 0.005231 -0.004724 -0.000136 -0.036261 -0.016828 -0.000114 4 C -0.033153 -0.030136 0.000735 0.344453 -0.046600 0.002592 5 H -0.000133 -0.000147 -0.000360 0.005106 -0.035572 0.000075 6 H 0.000021 -0.000009 0.000001 -0.000007 0.002530 0.000001 7 H -0.000204 0.000542 0.000001 0.002530 -0.000007 0.000001 8 H -0.001190 -0.002429 -0.000360 -0.035572 0.005106 0.000075 9 C -0.034268 -0.031222 0.000533 -0.024026 -0.025012 -0.000999 10 H -0.010887 0.004334 -0.000877 0.002703 -0.010013 0.000133 11 H 0.004334 -0.011334 0.000028 0.000180 0.004389 0.000003 12 C 0.360271 0.368143 0.000533 -0.025012 -0.024026 -0.000999 13 H 0.592676 -0.035495 -0.000876 -0.010012 0.002703 0.000133 14 H -0.035495 0.593574 0.000028 0.004389 0.000180 0.000003 15 C -0.000876 0.000028 4.660950 -0.053668 -0.053667 0.347661 16 C -0.010012 0.004389 -0.053668 4.901049 0.326146 0.002400 17 C 0.002703 0.000180 -0.053667 0.326146 4.901048 0.002400 18 H 0.000133 0.000003 0.347661 0.002400 0.002400 0.684264 19 H 0.000240 -0.000132 0.005781 0.374889 -0.034083 -0.000562 20 H -0.000033 0.000008 0.005781 -0.034083 0.374889 -0.000562 21 H 0.000142 -0.000002 0.371793 0.002737 0.002737 -0.062524 22 O -0.000406 -0.000018 0.254735 -0.031241 0.219218 -0.052596 23 O 0.010291 0.000184 0.254734 0.219217 -0.031240 -0.052597 19 20 21 22 23 1 C 0.003152 -0.057171 -0.000398 -0.046729 -0.001102 2 C 0.001162 0.001914 0.000015 0.002648 0.000857 3 C 0.001914 0.001162 0.000015 0.000857 0.002648 4 C -0.057170 0.003152 -0.000398 -0.001101 -0.046730 5 H -0.000130 -0.004830 -0.000002 0.000922 -0.000068 6 H 0.000006 0.000256 0.000000 -0.000059 0.000003 7 H 0.000256 0.000006 0.000000 0.000003 -0.000059 8 H -0.004830 -0.000130 -0.000002 -0.000068 0.000922 9 C 0.000035 0.005562 0.000144 -0.002143 0.000941 10 H -0.000033 0.000240 0.000142 0.010291 -0.000406 11 H 0.000008 -0.000132 -0.000002 0.000184 -0.000018 12 C 0.005562 0.000035 0.000144 0.000941 -0.002142 13 H 0.000240 -0.000033 0.000142 -0.000406 0.010291 14 H -0.000132 0.000008 -0.000002 -0.000018 0.000184 15 C 0.005781 0.005781 0.371793 0.254735 0.254734 16 C 0.374889 -0.034083 0.002737 -0.031241 0.219217 17 C -0.034083 0.374889 0.002737 0.219218 -0.031240 18 H -0.000562 -0.000562 -0.062524 -0.052596 -0.052597 19 H 0.607807 -0.005353 0.000197 0.002535 -0.044310 20 H -0.005353 0.607805 0.000197 -0.044310 0.002535 21 H 0.000197 0.000197 0.604620 -0.034354 -0.034354 22 O 0.002535 -0.044310 -0.034354 8.286422 -0.046035 23 O -0.044310 0.002535 -0.034354 -0.046035 8.286424 Mulliken charges: 1 1 C -0.145209 2 C -0.118467 3 C -0.118468 4 C -0.145209 5 H 0.129616 6 H 0.131316 7 H 0.131316 8 H 0.129616 9 C -0.278799 10 H 0.148177 11 H 0.140513 12 C -0.278796 13 H 0.148178 14 H 0.140512 15 C 0.206058 16 C 0.127512 17 C 0.127512 18 H 0.128737 19 H 0.143062 20 H 0.143063 21 H 0.149152 22 O -0.519695 23 O -0.519696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015593 2 C 0.012849 3 C 0.012848 4 C -0.015593 9 C 0.009891 12 C 0.009894 15 C 0.483947 16 C 0.270574 17 C 0.270575 22 O -0.519695 23 O -0.519696 Electronic spatial extent (au): = 1324.7003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3630 Y= 0.0000 Z= 0.1174 Tot= 1.3680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5430 YY= -66.7324 ZZ= -63.3255 XY= 0.0001 XZ= -2.0277 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3240 YY= -1.8654 ZZ= 1.5415 XY= 0.0001 XZ= -2.0277 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2881 YYY= 0.0003 ZZZ= -2.7000 XYY= 9.5742 XXY= -0.0003 XXZ= 1.7892 XZZ= -6.5557 YZZ= -0.0001 YYZ= -2.7134 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.8361 YYYY= -450.9236 ZZZZ= -383.4922 XXXY= 0.0008 XXXZ= -15.5642 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 8.5392 ZZZY= 0.0003 XXYY= -233.9911 XXZZ= -209.4159 YYZZ= -136.5646 XXYZ= 0.0002 YYXZ= -4.0885 ZZXY= -0.0001 N-N= 6.751256685521D+02 E-N=-2.515415743614D+03 KE= 4.958029906325D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147626 29.026817 2 O -19.147622 29.026770 3 O -10.277411 15.889687 4 O -10.240735 15.887570 5 O -10.240556 15.896272 6 O -10.193968 15.895420 7 O -10.193940 15.886184 8 O -10.185455 15.874847 9 O -10.184628 15.888812 10 O -10.183851 15.882922 11 O -10.183657 15.889399 12 O -1.066371 2.259683 13 O -0.980018 2.722365 14 O -0.861531 1.371609 15 O -0.749165 1.541900 16 O -0.748103 1.508396 17 O -0.740311 1.544312 18 O -0.638070 1.724075 19 O -0.614198 1.554683 20 O -0.590731 1.503565 21 O -0.586747 1.470735 22 O -0.525121 0.984606 23 O -0.508007 1.065304 24 O -0.495019 1.515865 25 O -0.479243 1.456243 26 O -0.448392 1.108619 27 O -0.430747 1.555025 28 O -0.428832 1.401502 29 O -0.406564 1.371506 30 O -0.403533 1.311182 31 O -0.397142 1.177321 32 O -0.385175 1.203689 33 O -0.372620 1.538832 34 O -0.352662 1.601632 35 O -0.329309 2.134059 36 O -0.321973 1.646628 37 O -0.302643 1.509960 38 O -0.301931 1.546052 39 O -0.260819 1.626996 40 O -0.259831 2.131829 41 O -0.236956 1.768625 42 V 0.011860 1.423224 43 V 0.077414 0.945620 44 V 0.096174 1.104797 45 V 0.109632 1.075494 46 V 0.122973 1.952105 47 V 0.130557 1.240838 48 V 0.138337 1.340805 49 V 0.141293 1.025073 50 V 0.154952 1.157129 51 V 0.171045 1.260886 52 V 0.171100 1.661123 53 V 0.171821 1.353840 54 V 0.198251 2.053368 55 V 0.200762 1.223605 56 V 0.210026 1.423463 57 V 0.212922 1.702922 58 V 0.224726 1.708300 59 V 0.225750 1.204860 60 V 0.241475 1.600272 61 V 0.243944 1.641944 62 V 0.253032 1.648928 63 V 0.279736 1.702752 64 V 0.314197 2.571746 65 V 0.344482 1.867827 66 V 0.395177 2.122681 67 V 0.422565 2.116767 68 V 0.486233 1.664418 69 V 0.499974 1.951861 70 V 0.514769 1.786988 71 V 0.531327 1.877851 72 V 0.548088 2.567945 73 V 0.556646 2.003619 74 V 0.562610 2.260710 75 V 0.592791 2.311928 76 V 0.598843 2.405408 77 V 0.604353 2.360495 78 V 0.622788 2.207025 79 V 0.639546 2.525227 80 V 0.640674 2.277099 81 V 0.661537 2.341868 82 V 0.676359 2.524516 83 V 0.678793 2.648787 84 V 0.710293 2.395981 85 V 0.712862 2.251806 86 V 0.768171 2.260943 87 V 0.791155 2.057877 88 V 0.805295 2.667695 89 V 0.809782 2.234689 90 V 0.829263 2.505697 91 V 0.830099 2.669619 92 V 0.839622 2.730085 93 V 0.844207 2.728352 94 V 0.852927 2.491908 95 V 0.859825 2.571893 96 V 0.865712 2.696910 97 V 0.880001 2.626052 98 V 0.898063 2.562596 99 V 0.913471 2.659986 100 V 0.913646 2.391631 101 V 0.933569 2.692302 102 V 0.937606 2.786632 103 V 0.942158 2.781128 104 V 0.961619 2.412415 105 V 1.031166 2.555957 106 V 1.036636 2.761344 107 V 1.074076 2.327821 108 V 1.103343 2.818211 109 V 1.113342 3.133572 110 V 1.161659 2.395438 111 V 1.173680 2.571368 112 V 1.204137 2.572601 113 V 1.221943 2.318333 114 V 1.259536 2.509863 115 V 1.305559 2.580162 116 V 1.331832 2.540078 117 V 1.377116 2.968286 118 V 1.393701 2.869903 119 V 1.489995 2.675628 120 V 1.494276 2.633117 121 V 1.537427 2.718097 122 V 1.581930 2.733774 123 V 1.589599 2.702848 124 V 1.635930 2.843406 125 V 1.640634 2.938289 126 V 1.677470 2.901120 127 V 1.698045 2.990605 128 V 1.718224 3.021841 129 V 1.731125 2.965998 130 V 1.761416 3.077104 131 V 1.776025 3.022842 132 V 1.792759 3.070154 133 V 1.823274 3.323774 134 V 1.826908 3.008948 135 V 1.865753 3.321295 136 V 1.897101 3.230605 137 V 1.923799 3.305236 138 V 1.932193 3.385171 139 V 1.966446 3.813477 140 V 1.990878 3.478166 141 V 2.008961 3.688520 142 V 2.025346 3.448687 143 V 2.048521 3.456420 144 V 2.050595 3.711599 145 V 2.072606 3.502735 146 V 2.101563 3.515529 147 V 2.118520 3.565779 148 V 2.124675 3.541043 149 V 2.188152 3.443891 150 V 2.198775 3.723202 151 V 2.202587 3.986494 152 V 2.236008 3.746782 153 V 2.251542 3.643639 154 V 2.306400 3.761992 155 V 2.350940 3.728542 156 V 2.371563 3.810464 157 V 2.384925 3.778358 158 V 2.406278 3.737975 159 V 2.428220 3.969973 160 V 2.437776 3.882766 161 V 2.447212 3.882272 162 V 2.473016 3.927391 163 V 2.534493 3.958798 164 V 2.574863 4.025815 165 V 2.608703 4.255743 166 V 2.661614 4.187669 167 V 2.666871 4.142212 168 V 2.697083 4.224092 169 V 2.697283 4.170037 170 V 2.731030 4.242050 171 V 2.774249 4.458411 172 V 2.786561 4.314662 173 V 2.823428 4.367567 174 V 2.871903 4.586201 175 V 2.895156 4.661545 176 V 2.913215 4.624013 177 V 2.998305 4.599675 178 V 3.152045 5.081191 179 V 3.997325 10.765593 180 V 4.170952 10.159029 181 V 4.184373 10.552011 182 V 4.264380 10.282953 183 V 4.281495 10.291974 184 V 4.416745 10.680618 185 V 4.428287 10.553275 186 V 4.557122 10.557271 187 V 4.564963 10.641533 188 V 4.709369 11.102796 189 V 5.028457 12.111862 Total kinetic energy from orbitals= 4.958029906325D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002707987 -0.001783758 -0.004834118 2 6 0.004564392 0.001290009 0.002526614 3 6 0.004564227 -0.001289582 0.002526433 4 6 -0.002708109 0.001783129 -0.004834127 5 1 0.000202853 0.008640640 -0.001003798 6 1 -0.006954893 0.000394337 -0.003527091 7 1 -0.006954811 -0.000394840 -0.003526860 8 1 0.000202840 -0.008640634 -0.001003444 9 6 0.003389684 -0.007562541 0.007561171 10 1 -0.005276375 0.001214277 -0.002940083 11 1 0.003991726 0.000771854 -0.004260885 12 6 0.003387912 0.007562649 0.007560511 13 1 -0.005274789 -0.001213992 -0.002939452 14 1 0.003992966 -0.000772122 -0.004260960 15 6 -0.018832957 -0.000000421 -0.023539256 16 6 0.012797896 0.007479711 0.002898462 17 6 0.012797822 -0.007479398 0.002899704 18 1 0.007517425 0.000000012 -0.000025759 19 1 -0.006816196 -0.006244019 0.006209240 20 1 -0.006815844 0.006244540 0.006208690 21 1 -0.001359704 0.000000216 0.009518710 22 8 0.003145807 0.013101555 0.004393429 23 8 0.003146117 -0.013101623 0.004392867 ------------------------------------------------------------------- Cartesian Forces: Max 0.023539256 RMS 0.006549196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013084947 RMS 0.003037932 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05501 0.06858 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08375 Eigenvalues --- 0.08434 0.08737 0.09517 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12058 0.15986 0.15998 Eigenvalues --- 0.16291 0.18920 0.20783 0.23749 0.24145 Eigenvalues --- 0.25430 0.25781 0.27141 0.27707 0.27807 Eigenvalues --- 0.29934 0.32907 0.32907 0.32949 0.32949 Eigenvalues --- 0.33159 0.33159 0.33287 0.33287 0.33746 Eigenvalues --- 0.33778 0.36126 0.36215 0.36215 0.36261 Eigenvalues --- 0.39138 0.39355 0.50940 RFO step: Lambda=-7.82849224D-03 EMin= 3.62534018D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02388234 RMS(Int)= 0.00060904 Iteration 2 RMS(Cart)= 0.00054986 RMS(Int)= 0.00029780 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86814 0.00117 0.00000 0.00193 0.00188 2.87002 R2 2.09216 -0.00863 0.00000 -0.02562 -0.02562 2.06653 R3 2.93058 -0.00019 0.00000 0.00110 0.00102 2.93159 R4 2.93630 -0.00194 0.00000 -0.00706 -0.00694 2.92936 R5 2.53612 -0.00452 0.00000 -0.01022 -0.01033 2.52579 R6 2.03747 0.00606 0.00000 0.01637 0.01637 2.05384 R7 2.86814 0.00117 0.00000 0.00193 0.00188 2.87002 R8 2.03747 0.00606 0.00000 0.01637 0.01637 2.05384 R9 2.09216 -0.00863 0.00000 -0.02562 -0.02562 2.06653 R10 2.93058 -0.00019 0.00000 0.00110 0.00102 2.93159 R11 2.93630 -0.00194 0.00000 -0.00706 -0.00694 2.92936 R12 2.08773 -0.00607 0.00000 -0.01789 -0.01789 2.06985 R13 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R14 2.91803 0.00362 0.00000 0.01762 0.01739 2.93542 R15 2.08773 -0.00607 0.00000 -0.01788 -0.01788 2.06985 R16 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R17 2.07706 -0.00123 0.00000 -0.00355 -0.00355 2.07350 R18 2.07760 -0.00398 0.00000 -0.01153 -0.01153 2.06607 R19 2.71849 -0.01308 0.00000 -0.03317 -0.03303 2.68545 R20 2.71849 -0.01308 0.00000 -0.03317 -0.03303 2.68545 R21 2.94319 -0.00463 0.00000 -0.01543 -0.01525 2.92794 R22 2.09141 -0.00845 0.00000 -0.02505 -0.02505 2.06636 R23 2.72859 -0.00487 0.00000 -0.01193 -0.01197 2.71662 R24 2.09141 -0.00845 0.00000 -0.02505 -0.02505 2.06636 R25 2.72859 -0.00487 0.00000 -0.01193 -0.01197 2.71662 A1 1.97486 -0.00102 0.00000 -0.01287 -0.01284 1.96202 A2 1.87371 0.00151 0.00000 0.01259 0.01262 1.88633 A3 1.84558 0.00090 0.00000 0.01519 0.01521 1.86079 A4 1.93133 -0.00012 0.00000 0.00325 0.00314 1.93447 A5 1.92776 -0.00021 0.00000 -0.01002 -0.01006 1.91770 A6 1.90738 -0.00101 0.00000 -0.00725 -0.00728 1.90011 A7 1.99983 -0.00018 0.00000 -0.00584 -0.00590 1.99394 A8 2.08010 0.00510 0.00000 0.03286 0.03288 2.11298 A9 2.20314 -0.00492 0.00000 -0.02694 -0.02692 2.17621 A10 1.99983 -0.00018 0.00000 -0.00584 -0.00590 1.99393 A11 2.20314 -0.00492 0.00000 -0.02695 -0.02692 2.17621 A12 2.08010 0.00510 0.00000 0.03286 0.03288 2.11298 A13 1.97486 -0.00102 0.00000 -0.01287 -0.01284 1.96202 A14 1.87370 0.00151 0.00000 0.01260 0.01262 1.88633 A15 1.84559 0.00090 0.00000 0.01519 0.01521 1.86080 A16 1.93133 -0.00012 0.00000 0.00325 0.00314 1.93446 A17 1.92776 -0.00021 0.00000 -0.01002 -0.01006 1.91770 A18 1.90738 -0.00101 0.00000 -0.00726 -0.00728 1.90011 A19 1.90690 0.00013 0.00000 -0.00067 -0.00060 1.90630 A20 1.91157 -0.00082 0.00000 -0.01314 -0.01310 1.89847 A21 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A22 1.85903 -0.00023 0.00000 0.00185 0.00172 1.86075 A23 1.93619 0.00126 0.00000 0.01246 0.01237 1.94856 A24 1.92928 0.00113 0.00000 0.00997 0.00989 1.93917 A25 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A26 1.90691 0.00013 0.00000 -0.00066 -0.00060 1.90631 A27 1.91157 -0.00082 0.00000 -0.01314 -0.01310 1.89846 A28 1.93619 0.00126 0.00000 0.01247 0.01237 1.94856 A29 1.92928 0.00113 0.00000 0.00997 0.00989 1.93917 A30 1.85903 -0.00024 0.00000 0.00185 0.00172 1.86075 A31 2.01642 -0.00803 0.00000 -0.07547 -0.07540 1.94102 A32 1.91192 0.00110 0.00000 0.00981 0.00966 1.92157 A33 1.91191 0.00110 0.00000 0.00981 0.00966 1.92157 A34 1.87359 0.00158 0.00000 0.02212 0.02143 1.89502 A35 1.87359 0.00158 0.00000 0.02212 0.02143 1.89502 A36 1.87073 0.00349 0.00000 0.01805 0.01780 1.88853 A37 1.91455 0.00027 0.00000 -0.00342 -0.00356 1.91099 A38 1.95106 -0.00290 0.00000 -0.03698 -0.03839 1.91267 A39 1.95059 0.00337 0.00000 0.03618 0.03608 1.98666 A40 1.99181 -0.00099 0.00000 -0.03063 -0.03176 1.96005 A41 1.83642 -0.00156 0.00000 -0.00049 -0.00066 1.83576 A42 1.81456 0.00220 0.00000 0.04215 0.04283 1.85739 A43 1.91455 0.00027 0.00000 -0.00342 -0.00356 1.91099 A44 1.95106 -0.00290 0.00000 -0.03698 -0.03839 1.91267 A45 1.95059 0.00337 0.00000 0.03618 0.03608 1.98667 A46 1.99182 -0.00099 0.00000 -0.03063 -0.03177 1.96005 A47 1.83642 -0.00156 0.00000 -0.00049 -0.00066 1.83576 A48 1.81456 0.00220 0.00000 0.04215 0.04283 1.85739 A49 1.91067 -0.00019 0.00000 -0.00799 -0.00773 1.90294 A50 1.91067 -0.00019 0.00000 -0.00799 -0.00773 1.90295 D1 3.13999 0.00111 0.00000 0.01263 0.01252 -3.13068 D2 0.01369 0.00044 0.00000 0.00814 0.00804 0.02173 D3 1.00397 0.00085 0.00000 0.00792 0.00800 1.01197 D4 -2.12233 0.00018 0.00000 0.00342 0.00352 -2.11881 D5 -1.03093 0.00086 0.00000 0.00286 0.00262 -1.02830 D6 2.12596 0.00019 0.00000 -0.00164 -0.00186 2.12410 D7 -3.08438 -0.00086 0.00000 -0.01391 -0.01395 -3.09833 D8 1.16866 -0.00019 0.00000 -0.00834 -0.00834 1.16032 D9 -0.95508 -0.00014 0.00000 -0.00554 -0.00568 -0.96076 D10 1.03598 -0.00052 0.00000 -0.00836 -0.00841 1.02758 D11 -0.99416 0.00015 0.00000 -0.00278 -0.00280 -0.99696 D12 -3.11790 0.00020 0.00000 0.00001 -0.00014 -3.11803 D13 -1.09054 0.00048 0.00000 0.00686 0.00688 -1.08366 D14 -3.12068 0.00115 0.00000 0.01243 0.01249 -3.10819 D15 1.03877 0.00120 0.00000 0.01523 0.01515 1.05392 D16 0.97644 -0.00050 0.00000 -0.00040 -0.00025 0.97619 D17 -1.25113 0.00280 0.00000 0.07076 0.07026 -1.18087 D18 3.00630 -0.00025 0.00000 0.01846 0.01868 3.02498 D19 3.11899 -0.00130 0.00000 -0.01228 -0.01220 3.10679 D20 0.89142 0.00201 0.00000 0.05888 0.05832 0.94974 D21 -1.13434 -0.00105 0.00000 0.00658 0.00673 -1.12760 D22 -1.03553 -0.00224 0.00000 -0.01947 -0.01939 -1.05491 D23 3.02009 0.00107 0.00000 0.05169 0.05113 3.07122 D24 0.99433 -0.00199 0.00000 -0.00061 -0.00046 0.99387 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.12504 -0.00083 0.00000 -0.00550 -0.00529 -3.13033 D27 3.12503 0.00083 0.00000 0.00550 0.00529 3.13033 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.13998 -0.00111 0.00000 -0.01264 -0.01252 3.13068 D30 -1.00397 -0.00085 0.00000 -0.00792 -0.00801 -1.01197 D31 1.03093 -0.00086 0.00000 -0.00286 -0.00263 1.02830 D32 -0.01369 -0.00044 0.00000 -0.00814 -0.00804 -0.02173 D33 2.12233 -0.00018 0.00000 -0.00342 -0.00352 2.11881 D34 -2.12596 -0.00019 0.00000 0.00164 0.00186 -2.12410 D35 0.95511 0.00014 0.00000 0.00553 0.00566 0.96077 D36 3.08441 0.00086 0.00000 0.01390 0.01394 3.09835 D37 -1.16862 0.00019 0.00000 0.00833 0.00833 -1.16029 D38 3.11793 -0.00020 0.00000 -0.00003 0.00012 3.11805 D39 -1.03596 0.00052 0.00000 0.00835 0.00840 -1.02756 D40 0.99419 -0.00015 0.00000 0.00277 0.00279 0.99698 D41 -1.03874 -0.00120 0.00000 -0.01525 -0.01517 -1.05390 D42 1.09057 -0.00048 0.00000 -0.00687 -0.00689 1.08367 D43 3.12072 -0.00115 0.00000 -0.01245 -0.01250 3.10822 D44 -0.97642 0.00050 0.00000 0.00039 0.00024 -0.97617 D45 1.25115 -0.00280 0.00000 -0.07077 -0.07027 1.18088 D46 -3.00628 0.00025 0.00000 -0.01846 -0.01868 -3.02496 D47 -3.11897 0.00130 0.00000 0.01227 0.01219 -3.10678 D48 -0.89140 -0.00201 0.00000 -0.05888 -0.05832 -0.94972 D49 1.13436 0.00105 0.00000 -0.00658 -0.00674 1.12762 D50 1.03554 0.00224 0.00000 0.01946 0.01938 1.05492 D51 -3.02007 -0.00106 0.00000 -0.05169 -0.05113 -3.07120 D52 -0.99431 0.00199 0.00000 0.00061 0.00045 -0.99386 D53 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 -2.11184 -0.00003 0.00000 -0.00038 -0.00030 -2.11214 D55 2.11312 -0.00124 0.00000 -0.01678 -0.01682 2.09630 D56 2.11179 0.00003 0.00000 0.00039 0.00032 2.11211 D57 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D58 -2.05825 -0.00121 0.00000 -0.01640 -0.01651 -2.07477 D59 -2.11318 0.00124 0.00000 0.01680 0.01684 -2.09633 D60 2.05819 0.00121 0.00000 0.01642 0.01653 2.07472 D61 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D62 1.75101 0.00344 0.00000 0.02888 0.02900 1.78001 D63 -2.33023 -0.00478 0.00000 -0.04377 -0.04421 -2.37444 D64 -0.32200 -0.00048 0.00000 0.00141 0.00122 -0.32078 D65 -1.75103 -0.00344 0.00000 -0.02887 -0.02899 -1.78002 D66 2.33021 0.00478 0.00000 0.04378 0.04421 2.37443 D67 0.32199 0.00048 0.00000 -0.00140 -0.00122 0.32077 D68 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D69 2.20462 -0.00444 0.00000 -0.07608 -0.07574 2.12888 D70 -2.10073 -0.00324 0.00000 -0.04078 -0.04062 -2.14135 D71 -2.20466 0.00444 0.00000 0.07609 0.07575 -2.12890 D72 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D73 1.97781 0.00121 0.00000 0.03530 0.03513 2.01294 D74 2.10069 0.00324 0.00000 0.04079 0.04063 2.14132 D75 -1.97785 -0.00120 0.00000 -0.03529 -0.03512 -2.01297 D76 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D77 1.88089 0.00144 0.00000 0.01814 0.01821 1.89910 D78 -0.19589 0.00027 0.00000 0.00329 0.00315 -0.19273 D79 -2.29503 0.00108 0.00000 0.01868 0.01951 -2.27552 D80 -1.88085 -0.00144 0.00000 -0.01815 -0.01822 -1.89907 D81 0.19592 -0.00027 0.00000 -0.00330 -0.00316 0.19276 D82 2.29507 -0.00108 0.00000 -0.01869 -0.01953 2.27555 Item Value Threshold Converged? Maximum Force 0.013085 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.133755 0.001800 NO RMS Displacement 0.023921 0.001200 NO Predicted change in Energy=-4.217711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793825 -1.291936 -0.025465 2 6 0 -2.022007 -0.668324 -0.665208 3 6 0 -2.022017 0.668269 -0.665238 4 6 0 -0.793844 1.291927 -0.025520 5 1 0 -0.819646 -2.384886 -0.051338 6 1 0 -2.819201 -1.286869 -1.069087 7 1 0 -2.819219 1.286785 -1.069145 8 1 0 -0.819682 2.384876 -0.051439 9 6 0 -0.697406 -0.776651 1.434610 10 1 0 0.207799 -1.180630 1.900571 11 1 0 -1.545300 -1.170913 2.004142 12 6 0 -0.697429 0.776706 1.434578 13 1 0 0.207755 1.180731 1.900541 14 1 0 -1.545348 1.170964 2.004074 15 6 0 2.312445 0.000015 0.310082 16 6 0 0.431597 0.774688 -0.821586 17 6 0 0.431605 -0.774711 -0.821560 18 1 0 2.189876 0.000024 1.400465 19 1 0 0.413373 1.189643 -1.833101 20 1 0 0.413370 -1.189701 -1.833061 21 1 0 3.369496 0.000021 0.030820 22 8 0 1.696082 -1.151163 -0.250594 23 8 0 1.696060 1.151173 -0.250610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518748 0.000000 3 C 2.400035 1.336593 0.000000 4 C 2.583863 2.400035 1.518748 0.000000 5 H 1.093561 2.183826 3.338312 3.676994 0.000000 6 H 2.278447 1.086846 2.149689 3.441118 2.497934 7 H 3.441118 2.149689 1.086846 2.278448 4.302951 8 H 3.676994 3.338312 2.183826 1.093561 4.769762 9 C 1.551332 2.485063 2.872586 2.533830 2.193035 10 H 2.173765 3.437691 3.869610 3.290389 2.513131 11 H 2.167640 2.757766 3.276498 3.278688 2.495055 12 C 2.533830 2.872580 2.485059 1.551333 3.495504 13 H 3.290401 3.869614 3.437691 2.173770 4.192733 14 H 3.278672 3.276469 2.757742 2.167635 4.170783 15 C 3.380923 4.492810 4.492814 3.380932 3.953274 16 C 2.531087 2.850774 2.460892 1.550149 3.484509 17 C 1.550150 2.460890 2.850770 2.531087 2.179802 18 H 3.550338 4.738529 4.738536 3.550357 4.105210 19 H 3.298956 3.278277 2.750793 2.176048 4.179986 20 H 2.176046 2.750778 3.278257 3.298946 2.474537 21 H 4.359537 5.477175 5.477177 4.359541 4.821146 22 O 2.504023 3.772164 4.160111 3.495580 2.809032 23 O 3.495568 4.160107 3.772162 2.504017 4.344215 6 7 8 9 10 6 H 0.000000 7 H 2.573654 0.000000 8 H 4.302952 2.497934 0.000000 9 C 3.321270 3.876680 3.495504 0.000000 10 H 4.241802 4.906138 4.192720 1.095315 0.000000 11 H 3.328814 4.136211 4.170800 1.094867 1.756182 12 C 3.876673 3.321265 2.193035 1.553357 2.206298 13 H 4.906139 4.241799 2.513129 2.206299 2.361361 14 H 4.136177 3.328789 2.495057 2.199204 2.935001 15 C 5.467355 5.467360 3.953288 3.305598 2.890176 16 C 3.857326 3.300202 2.179801 2.961709 3.359091 17 C 3.300199 3.857320 3.484508 2.522890 2.761315 18 H 5.731111 5.731122 4.105239 2.990115 2.360652 19 H 4.143232 3.323059 2.474536 3.972163 4.427275 20 H 3.323042 4.143209 4.179975 3.475932 3.739298 21 H 6.416062 6.416064 4.821153 4.371903 3.858268 22 O 4.590874 5.196302 4.344227 2.951094 2.615983 23 O 5.196300 4.590875 2.809030 3.505018 3.504256 11 12 13 14 15 11 H 0.000000 12 C 2.199206 0.000000 13 H 2.934990 1.095315 0.000000 14 H 2.341877 1.094866 1.756185 0.000000 15 C 4.372998 3.305614 2.890220 4.373020 0.000000 16 C 3.959573 2.522890 2.761331 3.471268 2.327741 17 C 3.471270 2.961718 3.359122 3.959571 2.327740 18 H 3.960689 2.990139 2.360710 3.960725 1.097251 19 H 4.912541 3.475935 3.739310 4.308231 3.100794 20 H 4.308232 3.972165 4.427303 4.912527 3.100802 21 H 5.424049 4.371916 3.858308 5.424070 1.093318 22 O 3.948516 3.505050 3.504316 4.580684 1.421081 23 O 4.580655 2.951080 2.615984 3.948508 1.421081 16 17 18 19 20 16 C 0.000000 17 C 1.549400 0.000000 18 H 2.937543 2.937538 0.000000 19 H 1.093473 2.209579 3.876481 0.000000 20 H 2.209579 1.093473 3.876482 2.379344 0.000000 21 H 3.155623 3.155625 1.807603 3.691621 3.691636 22 O 2.373575 1.437574 2.072453 3.103070 2.037409 23 O 1.437575 2.373576 2.072450 2.037411 3.103085 21 22 23 21 H 0.000000 22 O 2.050545 0.000000 23 O 2.050547 2.302337 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799501 1.291934 -0.028537 2 6 0 2.027682 0.668318 -0.668280 3 6 0 2.027687 -0.668275 -0.668311 4 6 0 0.799512 -1.291929 -0.028593 5 1 0 0.825326 2.384884 -0.054410 6 1 0 2.824877 1.286861 -1.072160 7 1 0 2.824887 -1.286793 -1.072218 8 1 0 0.825347 -2.384878 -0.054512 9 6 0 0.703081 0.776649 1.431537 10 1 0 -0.202123 1.180631 1.897499 11 1 0 1.550976 1.170908 2.001069 12 6 0 0.703099 -0.776708 1.431505 13 1 0 -0.202086 -1.180730 1.897468 14 1 0 1.551017 -1.170968 2.001001 15 6 0 -2.306773 -0.000007 0.307009 16 6 0 -0.425927 -0.774687 -0.824658 17 6 0 -0.425930 0.774713 -0.824633 18 1 0 -2.184204 -0.000017 1.397392 19 1 0 -0.407705 -1.189642 -1.836174 20 1 0 -0.407694 1.189702 -1.836134 21 1 0 -3.363824 -0.000010 0.027748 22 8 0 -1.690406 1.151169 -0.253667 23 8 0 -1.690391 -1.151168 -0.253683 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132054 1.1749538 1.0760685 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8582414019 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\B3-Opt-products.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000142 0.000001 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501039 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000825450 -0.000360747 -0.001048425 2 6 0.002327759 -0.003876063 0.000505787 3 6 0.002327863 0.003876177 0.000505412 4 6 -0.000825652 0.000360562 -0.001048188 5 1 0.000140957 -0.000328647 0.000212140 6 1 -0.000589327 0.000878432 -0.000155471 7 1 -0.000589329 -0.000878462 -0.000155396 8 1 0.000140836 0.000328675 0.000212155 9 6 -0.000471989 -0.000855871 0.001456809 10 1 0.000185055 0.000445193 -0.000573370 11 1 -0.000095838 0.000523839 0.000124626 12 6 -0.000472592 0.000855801 0.001456556 13 1 0.000185085 -0.000445187 -0.000573617 14 1 -0.000095507 -0.000523669 0.000125048 15 6 -0.008415253 -0.000000138 -0.007936636 16 6 0.004596212 0.002817448 0.001436133 17 6 0.004596020 -0.002817399 0.001436040 18 1 0.001886182 -0.000000088 0.002511049 19 1 -0.000665872 -0.000473729 -0.000641978 20 1 -0.000665675 0.000473788 -0.000642123 21 1 0.002140514 0.000000093 0.001958249 22 8 -0.002407211 0.005048839 0.000417882 23 8 -0.002406786 -0.005048847 0.000417317 ------------------------------------------------------------------- Cartesian Forces: Max 0.008415253 RMS 0.002203880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005123476 RMS 0.000931712 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6822D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01260 0.01606 Eigenvalues --- 0.01845 0.01948 0.02880 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04915 Eigenvalues --- 0.05176 0.05197 0.05457 0.06579 0.06940 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08190 Eigenvalues --- 0.08429 0.08832 0.09163 0.10046 0.10241 Eigenvalues --- 0.11750 0.12066 0.12163 0.15552 0.15994 Eigenvalues --- 0.16327 0.19021 0.20795 0.23703 0.24187 Eigenvalues --- 0.25245 0.25770 0.27135 0.27755 0.27793 Eigenvalues --- 0.29956 0.32053 0.32907 0.32929 0.32949 Eigenvalues --- 0.33111 0.33159 0.33250 0.33287 0.33746 Eigenvalues --- 0.34364 0.35006 0.36123 0.36215 0.36263 Eigenvalues --- 0.39356 0.39438 0.51660 RFO step: Lambda=-5.93204875D-04 EMin= 3.65376705D-03 Quartic linear search produced a step of 0.10661. Iteration 1 RMS(Cart)= 0.00896641 RMS(Int)= 0.00009070 Iteration 2 RMS(Cart)= 0.00007477 RMS(Int)= 0.00004044 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87002 -0.00169 0.00020 -0.00623 -0.00603 2.86399 R2 2.06653 0.00032 -0.00273 0.00188 -0.00085 2.06568 R3 2.93159 0.00115 0.00011 0.00433 0.00443 2.93602 R4 2.92936 -0.00014 -0.00074 -0.00006 -0.00079 2.92857 R5 2.52579 0.00265 -0.00110 0.00541 0.00431 2.53010 R6 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R7 2.87002 -0.00169 0.00020 -0.00623 -0.00603 2.86399 R8 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R9 2.06653 0.00032 -0.00273 0.00188 -0.00085 2.06568 R10 2.93159 0.00115 0.00011 0.00433 0.00443 2.93602 R11 2.92936 -0.00014 -0.00074 -0.00006 -0.00079 2.92857 R12 2.06985 -0.00025 -0.00191 -0.00029 -0.00219 2.06765 R13 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R14 2.93542 0.00056 0.00185 0.00093 0.00274 2.93816 R15 2.06985 -0.00026 -0.00191 -0.00029 -0.00219 2.06765 R16 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R17 2.07350 0.00228 -0.00038 0.00758 0.00720 2.08071 R18 2.06607 0.00157 -0.00123 0.00550 0.00427 2.07034 R19 2.68545 -0.00401 -0.00352 -0.01163 -0.01512 2.67034 R20 2.68545 -0.00401 -0.00352 -0.01163 -0.01512 2.67034 R21 2.92794 0.00059 -0.00163 0.00651 0.00488 2.93282 R22 2.06636 0.00043 -0.00267 0.00221 -0.00046 2.06591 R23 2.71662 -0.00512 -0.00128 -0.01363 -0.01492 2.70170 R24 2.06636 0.00043 -0.00267 0.00221 -0.00046 2.06591 R25 2.71662 -0.00512 -0.00128 -0.01363 -0.01492 2.70170 A1 1.96202 0.00033 -0.00137 0.00446 0.00310 1.96512 A2 1.88633 0.00005 0.00135 -0.00060 0.00074 1.88708 A3 1.86079 -0.00064 0.00162 -0.00657 -0.00495 1.85584 A4 1.93447 -0.00006 0.00033 -0.00010 0.00021 1.93467 A5 1.91770 0.00024 -0.00107 0.00241 0.00134 1.91904 A6 1.90011 0.00007 -0.00078 0.00004 -0.00073 1.89937 A7 1.99394 0.00013 -0.00063 0.00297 0.00233 1.99627 A8 2.11298 0.00102 0.00351 0.00495 0.00846 2.12144 A9 2.17621 -0.00116 -0.00287 -0.00798 -0.01086 2.16536 A10 1.99393 0.00013 -0.00063 0.00297 0.00233 1.99627 A11 2.17621 -0.00116 -0.00287 -0.00798 -0.01086 2.16536 A12 2.11298 0.00102 0.00351 0.00495 0.00846 2.12144 A13 1.96202 0.00033 -0.00137 0.00446 0.00310 1.96512 A14 1.88633 0.00005 0.00135 -0.00060 0.00075 1.88707 A15 1.86080 -0.00064 0.00162 -0.00657 -0.00496 1.85584 A16 1.93446 -0.00006 0.00033 -0.00010 0.00021 1.93467 A17 1.91770 0.00024 -0.00107 0.00241 0.00134 1.91904 A18 1.90011 0.00007 -0.00078 0.00004 -0.00073 1.89937 A19 1.90630 -0.00025 -0.00006 -0.00455 -0.00461 1.90169 A20 1.89847 0.00036 -0.00140 0.00611 0.00471 1.90318 A21 1.90936 0.00012 -0.00111 0.00217 0.00105 1.91042 A22 1.86075 0.00028 0.00018 0.00472 0.00489 1.86564 A23 1.94856 -0.00018 0.00132 -0.00538 -0.00408 1.94448 A24 1.93917 -0.00031 0.00105 -0.00282 -0.00178 1.93739 A25 1.90936 0.00012 -0.00111 0.00217 0.00105 1.91042 A26 1.90631 -0.00025 -0.00006 -0.00455 -0.00461 1.90169 A27 1.89846 0.00036 -0.00140 0.00611 0.00472 1.90318 A28 1.94856 -0.00018 0.00132 -0.00539 -0.00409 1.94448 A29 1.93917 -0.00031 0.00105 -0.00282 -0.00178 1.93739 A30 1.86075 0.00028 0.00018 0.00471 0.00489 1.86564 A31 1.94102 -0.00226 -0.00804 -0.02229 -0.03030 1.91072 A32 1.92157 0.00034 0.00103 0.00508 0.00605 1.92763 A33 1.92157 0.00034 0.00103 0.00508 0.00606 1.92763 A34 1.89502 0.00030 0.00228 0.00483 0.00697 1.90199 A35 1.89502 0.00030 0.00228 0.00483 0.00697 1.90199 A36 1.88853 0.00106 0.00190 0.00312 0.00494 1.89347 A37 1.91099 0.00026 -0.00038 0.00169 0.00130 1.91228 A38 1.91267 0.00002 -0.00409 0.00249 -0.00178 1.91089 A39 1.98666 -0.00027 0.00385 -0.00715 -0.00330 1.98336 A40 1.96005 -0.00020 -0.00339 -0.00308 -0.00658 1.95347 A41 1.83576 -0.00052 -0.00007 -0.00254 -0.00265 1.83311 A42 1.85739 0.00069 0.00457 0.00828 0.01293 1.87032 A43 1.91099 0.00026 -0.00038 0.00169 0.00130 1.91228 A44 1.91267 0.00002 -0.00409 0.00249 -0.00177 1.91089 A45 1.98667 -0.00027 0.00385 -0.00715 -0.00331 1.98336 A46 1.96005 -0.00020 -0.00339 -0.00308 -0.00658 1.95347 A47 1.83576 -0.00052 -0.00007 -0.00254 -0.00265 1.83311 A48 1.85739 0.00069 0.00457 0.00828 0.01293 1.87032 A49 1.90294 -0.00003 -0.00082 -0.00117 -0.00196 1.90098 A50 1.90295 -0.00003 -0.00082 -0.00117 -0.00196 1.90098 D1 -3.13068 -0.00010 0.00133 -0.00197 -0.00065 -3.13132 D2 0.02173 0.00006 0.00086 0.00411 0.00498 0.02671 D3 1.01197 -0.00027 0.00085 -0.00432 -0.00346 1.00851 D4 -2.11881 -0.00011 0.00038 0.00176 0.00216 -2.11665 D5 -1.02830 -0.00004 0.00028 -0.00067 -0.00043 -1.02873 D6 2.12410 0.00012 -0.00020 0.00541 0.00520 2.12930 D7 -3.09833 0.00058 -0.00149 0.01286 0.01137 -3.08696 D8 1.16032 0.00019 -0.00089 0.00635 0.00547 1.16579 D9 -0.96076 0.00027 -0.00061 0.00468 0.00406 -0.95669 D10 1.02758 0.00018 -0.00090 0.00776 0.00685 1.03443 D11 -0.99696 -0.00021 -0.00030 0.00125 0.00095 -0.99601 D12 -3.11803 -0.00013 -0.00001 -0.00042 -0.00045 -3.11849 D13 -1.08366 -0.00012 0.00073 0.00481 0.00554 -1.07811 D14 -3.10819 -0.00051 0.00133 -0.00170 -0.00036 -3.10855 D15 1.05392 -0.00043 0.00162 -0.00337 -0.00177 1.05215 D16 0.97619 0.00008 -0.00003 -0.00050 -0.00050 0.97569 D17 -1.18087 0.00015 0.00749 0.00059 0.00803 -1.17284 D18 3.02498 -0.00057 0.00199 -0.00703 -0.00503 3.01995 D19 3.10679 0.00023 -0.00130 0.00227 0.00098 3.10778 D20 0.94974 0.00029 0.00622 0.00336 0.00951 0.95925 D21 -1.12760 -0.00043 0.00072 -0.00427 -0.00354 -1.13115 D22 -1.05491 0.00034 -0.00207 0.00367 0.00161 -1.05331 D23 3.07122 0.00040 0.00545 0.00475 0.01014 3.08135 D24 0.99387 -0.00032 -0.00005 -0.00287 -0.00292 0.99095 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.13033 0.00015 -0.00056 0.00624 0.00565 -3.12468 D27 3.13033 -0.00015 0.00056 -0.00623 -0.00565 3.12468 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.13068 0.00010 -0.00134 0.00196 0.00065 3.13133 D30 -1.01197 0.00027 -0.00085 0.00432 0.00346 -1.00851 D31 1.02830 0.00004 -0.00028 0.00067 0.00042 1.02873 D32 -0.02173 -0.00006 -0.00086 -0.00411 -0.00498 -0.02670 D33 2.11881 0.00011 -0.00038 -0.00175 -0.00216 2.11664 D34 -2.12410 -0.00012 0.00020 -0.00541 -0.00520 -2.12930 D35 0.96077 -0.00027 0.00060 -0.00469 -0.00407 0.95670 D36 3.09835 -0.00058 0.00149 -0.01287 -0.01138 3.08697 D37 -1.16029 -0.00019 0.00089 -0.00637 -0.00548 -1.16578 D38 3.11805 0.00013 0.00001 0.00042 0.00044 3.11849 D39 -1.02756 -0.00018 0.00090 -0.00777 -0.00687 -1.03443 D40 0.99698 0.00021 0.00030 -0.00126 -0.00097 0.99602 D41 -1.05390 0.00043 -0.00162 0.00336 0.00176 -1.05215 D42 1.08367 0.00012 -0.00073 -0.00482 -0.00555 1.07812 D43 3.10822 0.00051 -0.00133 0.00169 0.00035 3.10856 D44 -0.97617 -0.00008 0.00003 0.00049 0.00049 -0.97568 D45 1.18088 -0.00015 -0.00749 -0.00060 -0.00804 1.17285 D46 -3.02496 0.00057 -0.00199 0.00703 0.00502 -3.01994 D47 -3.10678 -0.00023 0.00130 -0.00227 -0.00099 -3.10777 D48 -0.94972 -0.00029 -0.00622 -0.00336 -0.00952 -0.95924 D49 1.12762 0.00043 -0.00072 0.00426 0.00354 1.13115 D50 1.05492 -0.00034 0.00207 -0.00367 -0.00161 1.05331 D51 -3.07120 -0.00040 -0.00545 -0.00476 -0.01014 -3.08135 D52 -0.99386 0.00032 0.00005 0.00286 0.00291 -0.99095 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 -2.11214 0.00036 -0.00003 0.00776 0.00773 -2.10441 D55 2.09630 0.00033 -0.00179 0.00724 0.00544 2.10174 D56 2.11211 -0.00036 0.00003 -0.00774 -0.00771 2.10440 D57 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D58 -2.07477 -0.00003 -0.00176 -0.00051 -0.00228 -2.07704 D59 -2.09633 -0.00033 0.00180 -0.00722 -0.00542 -2.10175 D60 2.07472 0.00003 0.00176 0.00053 0.00230 2.07703 D61 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D62 1.78001 0.00102 0.00309 -0.00105 0.00208 1.78209 D63 -2.37444 -0.00137 -0.00471 -0.02230 -0.02710 -2.40154 D64 -0.32078 -0.00026 0.00013 -0.01220 -0.01212 -0.33289 D65 -1.78002 -0.00101 -0.00309 0.00106 -0.00207 -1.78210 D66 2.37443 0.00137 0.00471 0.02230 0.02711 2.40153 D67 0.32077 0.00026 -0.00013 0.01220 0.01212 0.33289 D68 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D69 2.12888 0.00008 -0.00807 0.00229 -0.00575 2.12313 D70 -2.14135 0.00049 -0.00433 0.00913 0.00482 -2.13653 D71 -2.12890 -0.00008 0.00808 -0.00228 0.00576 -2.12314 D72 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D73 2.01294 0.00041 0.00375 0.00685 0.01057 2.02351 D74 2.14132 -0.00049 0.00433 -0.00912 -0.00480 2.13652 D75 -2.01297 -0.00041 -0.00374 -0.00683 -0.01055 -2.02353 D76 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D77 1.89910 -0.00016 0.00194 -0.01027 -0.00830 1.89080 D78 -0.19273 0.00002 0.00034 -0.00662 -0.00628 -0.19901 D79 -2.27552 0.00018 0.00208 -0.00579 -0.00359 -2.27911 D80 -1.89907 0.00016 -0.00194 0.01026 0.00829 -1.89079 D81 0.19276 -0.00002 -0.00034 0.00661 0.00627 0.19903 D82 2.27555 -0.00018 -0.00208 0.00578 0.00358 2.27912 Item Value Threshold Converged? Maximum Force 0.005123 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.059647 0.001800 NO RMS Displacement 0.008981 0.001200 NO Predicted change in Energy=-3.418013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790773 -1.294984 -0.026717 2 6 0 -2.014143 -0.669463 -0.666248 3 6 0 -2.014153 0.669408 -0.666276 4 6 0 -0.790792 1.294973 -0.026771 5 1 0 -0.816110 -2.387517 -0.051637 6 1 0 -2.819443 -1.278627 -1.070022 7 1 0 -2.819462 1.278543 -1.070075 8 1 0 -0.816146 2.387505 -0.051735 9 6 0 -0.691500 -0.777379 1.434835 10 1 0 0.218631 -1.176777 1.892345 11 1 0 -1.535222 -1.169547 2.010545 12 6 0 -0.691516 0.777430 1.434804 13 1 0 0.218605 1.176864 1.892305 14 1 0 -1.535251 1.169604 2.010490 15 6 0 2.291739 0.000019 0.310343 16 6 0 0.431840 0.775980 -0.825199 17 6 0 0.431849 -0.776004 -0.825171 18 1 0 2.169095 0.000034 1.404554 19 1 0 0.405297 1.184178 -1.839016 20 1 0 0.405304 -1.184241 -1.838972 21 1 0 3.358888 0.000024 0.062384 22 8 0 1.688909 -1.146726 -0.253902 23 8 0 1.688889 1.146740 -0.253932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515556 0.000000 3 C 2.400944 1.338872 0.000000 4 C 2.589957 2.400944 1.515556 0.000000 5 H 1.093111 2.182828 3.340341 3.682661 0.000000 6 H 2.281284 1.087484 2.146239 3.439072 2.506010 7 H 3.439072 2.146239 1.087484 2.281284 4.300073 8 H 3.682661 3.340341 2.182828 1.093111 4.775022 9 C 1.553675 2.485071 2.873547 2.537872 2.194919 10 H 2.171559 3.433518 3.865264 3.288083 2.513095 11 H 2.172643 2.764899 3.282758 3.283092 2.500633 12 C 2.537872 2.873545 2.485070 1.553675 3.498845 13 H 3.288087 3.865266 3.433519 2.171562 4.189791 14 H 3.283086 3.282748 2.764890 2.172641 4.174043 15 C 3.360435 4.465709 4.465711 3.360439 3.935744 16 C 2.534018 2.845594 2.453466 1.549732 3.487619 17 C 1.549733 2.453464 2.845592 2.534017 2.180076 18 H 3.533614 4.715499 4.715503 3.533623 4.090518 19 H 3.295642 3.265741 2.737525 2.174198 4.176549 20 H 2.174196 2.737517 3.265731 3.295636 2.476750 21 H 4.347949 5.463385 5.463386 4.347951 4.810817 22 O 2.494477 3.756382 4.145005 3.487463 2.802783 23 O 3.487458 4.145002 3.756380 2.494472 4.336694 6 7 8 9 10 6 H 0.000000 7 H 2.557170 0.000000 8 H 4.300073 2.506010 0.000000 9 C 3.324710 3.876804 3.498845 0.000000 10 H 4.244512 4.902503 4.189787 1.094154 0.000000 11 H 3.339313 4.139159 4.174049 1.094122 1.757846 12 C 3.876802 3.324708 2.194919 1.554809 2.203778 13 H 4.902504 4.244512 2.513096 2.203777 2.353641 14 H 4.139147 3.339303 2.500633 2.198644 2.931819 15 C 5.446515 5.446517 3.935751 3.281547 2.861007 16 C 3.853853 3.299014 2.180075 2.963541 3.353173 17 C 3.299012 3.853851 3.487619 2.523795 2.755172 18 H 5.713494 5.713499 4.090533 2.964506 2.329622 19 H 4.129856 3.316511 2.476750 3.970991 4.419503 20 H 3.316502 4.129845 4.176544 3.476539 3.735991 21 H 6.410075 6.410076 4.810820 4.346679 3.820318 22 O 4.583523 5.183963 4.336699 2.941870 2.601730 23 O 5.183962 4.583523 2.802781 3.495772 3.488108 11 12 13 14 15 11 H 0.000000 12 C 2.198645 0.000000 13 H 2.931814 1.094154 0.000000 14 H 2.339151 1.094122 1.757848 0.000000 15 C 4.347897 3.281552 2.861023 4.347905 0.000000 16 C 3.961799 2.523795 2.755178 3.473545 2.313179 17 C 3.473547 2.963544 3.353183 3.961798 2.313178 18 H 3.931554 2.964516 2.329644 3.931569 1.101063 19 H 4.911696 3.476541 3.735995 4.310989 3.095261 20 H 4.310990 3.970991 4.419513 4.911689 3.095264 21 H 5.395882 4.346684 3.820332 5.395889 1.095577 22 O 3.939957 3.495787 3.488132 4.570346 1.413082 23 O 4.570332 2.941861 2.601726 3.939950 1.413083 16 17 18 19 20 16 C 0.000000 17 C 1.551984 0.000000 18 H 2.931203 2.931199 0.000000 19 H 1.093231 2.207012 3.877361 0.000000 20 H 2.207012 1.093231 3.877360 2.368419 0.000000 21 H 3.155554 3.155555 1.793607 3.706918 3.706925 22 O 2.367151 1.429679 2.072707 3.097315 2.039974 23 O 1.429679 2.367151 2.072706 2.039975 3.097323 21 22 23 21 H 0.000000 22 O 2.050342 0.000000 23 O 2.050344 2.293466 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796076 1.294979 -0.027739 2 6 0 2.020105 0.669444 -0.665994 3 6 0 2.020107 -0.669428 -0.666004 4 6 0 0.796081 -1.294978 -0.027759 5 1 0 0.821445 2.387512 -0.052647 6 1 0 2.825826 1.278598 -1.068941 7 1 0 2.825831 -1.278572 -1.068961 8 1 0 0.821454 -2.387510 -0.052683 9 6 0 0.695286 0.777394 1.433716 10 1 0 -0.215317 1.176803 1.890278 11 1 0 1.538413 1.169565 2.010295 12 6 0 0.695293 -0.777415 1.433705 13 1 0 -0.215304 -1.176838 1.890267 14 1 0 1.538428 -1.169586 2.010270 15 6 0 -2.286791 -0.000002 0.306143 16 6 0 -0.425720 -0.775988 -0.827461 17 6 0 -0.425721 0.775996 -0.827453 18 1 0 -2.165281 -0.000003 1.400480 19 1 0 -0.398129 -1.184200 -1.841244 20 1 0 -0.398123 1.184219 -1.841231 21 1 0 -3.353682 -0.000004 0.057078 22 8 0 -1.683370 1.146733 -0.257492 23 8 0 -1.683362 -1.146733 -0.257492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116060 1.1830233 1.0837299 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1229300420 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\B3-Opt-products.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000689 0.000001 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850410 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001109463 0.000594624 -0.000407569 2 6 -0.000030278 -0.001066234 0.000233328 3 6 -0.000030168 0.001066272 0.000233164 4 6 -0.001109784 -0.000594674 -0.000407303 5 1 0.000148640 -0.000604954 0.000172771 6 1 0.000189449 0.000433977 0.000045121 7 1 0.000189448 -0.000433962 0.000045118 8 1 0.000148620 0.000604962 0.000172743 9 6 -0.000144164 0.000259811 -0.000118827 10 1 0.000333739 -0.000114582 0.000194660 11 1 -0.000317202 0.000007761 0.000061970 12 6 -0.000144287 -0.000259893 -0.000118996 13 1 0.000333683 0.000114675 0.000194498 14 1 -0.000317110 -0.000007721 0.000062196 15 6 0.000282974 0.000000008 -0.000574959 16 6 0.000811889 0.001282708 0.000977947 17 6 0.000811742 -0.001282706 0.000977633 18 1 -0.000040007 -0.000000045 0.000822371 19 1 0.000136805 0.000280492 -0.000621637 20 1 0.000136876 -0.000280460 -0.000621679 21 1 0.000830196 0.000000075 0.000008635 22 8 -0.000555932 0.001251637 -0.000665390 23 8 -0.000555665 -0.001251772 -0.000665794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282708 RMS 0.000562306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000836893 RMS 0.000282099 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 8.4853D-01 2.5550D-01 Trust test= 1.02D+00 RLast= 8.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01278 0.01609 Eigenvalues --- 0.01831 0.01970 0.02798 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04464 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05545 0.06555 0.06884 Eigenvalues --- 0.07452 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08456 0.08770 0.08871 0.10195 0.10268 Eigenvalues --- 0.11830 0.12031 0.12238 0.14978 0.15985 Eigenvalues --- 0.16309 0.19024 0.20779 0.23682 0.24181 Eigenvalues --- 0.25475 0.25780 0.27278 0.27761 0.27805 Eigenvalues --- 0.30070 0.32623 0.32907 0.32944 0.32949 Eigenvalues --- 0.33114 0.33159 0.33254 0.33287 0.33741 Eigenvalues --- 0.34293 0.35733 0.36086 0.36215 0.36752 Eigenvalues --- 0.38149 0.39336 0.51233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.64269831D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02898 -0.02898 Iteration 1 RMS(Cart)= 0.00480863 RMS(Int)= 0.00000761 Iteration 2 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86399 -0.00029 -0.00017 -0.00109 -0.00127 2.86272 R2 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R3 2.93602 0.00016 0.00013 0.00072 0.00084 2.93686 R4 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R5 2.53010 0.00053 0.00012 0.00128 0.00140 2.53150 R6 2.05505 -0.00040 0.00003 -0.00093 -0.00089 2.05415 R7 2.86399 -0.00029 -0.00017 -0.00109 -0.00127 2.86272 R8 2.05505 -0.00040 0.00003 -0.00093 -0.00089 2.05415 R9 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R10 2.93602 0.00016 0.00013 0.00071 0.00084 2.93686 R11 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R12 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06856 R13 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R14 2.93816 -0.00004 0.00008 -0.00016 -0.00008 2.93808 R15 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06856 R16 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R17 2.08071 0.00082 0.00021 0.00281 0.00301 2.08372 R18 2.07034 0.00081 0.00012 0.00255 0.00268 2.07302 R19 2.67034 -0.00014 -0.00044 -0.00137 -0.00181 2.66853 R20 2.67034 -0.00014 -0.00044 -0.00137 -0.00181 2.66853 R21 2.93282 0.00084 0.00014 0.00311 0.00325 2.93607 R22 2.06591 0.00068 -0.00001 0.00187 0.00185 2.06776 R23 2.70170 -0.00042 -0.00043 -0.00195 -0.00238 2.69932 R24 2.06591 0.00068 -0.00001 0.00187 0.00185 2.06776 R25 2.70170 -0.00042 -0.00043 -0.00195 -0.00238 2.69932 A1 1.96512 0.00014 0.00009 0.00200 0.00208 1.96721 A2 1.88708 -0.00026 0.00002 -0.00167 -0.00165 1.88543 A3 1.85584 0.00005 -0.00014 0.00010 -0.00004 1.85579 A4 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A5 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A6 1.89937 0.00022 -0.00002 0.00139 0.00137 1.90074 A7 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A8 2.12144 0.00023 0.00025 0.00222 0.00246 2.12390 A9 2.16536 -0.00029 -0.00031 -0.00258 -0.00289 2.16247 A10 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A11 2.16536 -0.00029 -0.00031 -0.00258 -0.00289 2.16247 A12 2.12144 0.00023 0.00025 0.00222 0.00246 2.12390 A13 1.96512 0.00014 0.00009 0.00200 0.00208 1.96721 A14 1.88707 -0.00026 0.00002 -0.00167 -0.00165 1.88543 A15 1.85584 0.00005 -0.00014 0.00010 -0.00004 1.85580 A16 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A17 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A18 1.89937 0.00022 -0.00002 0.00139 0.00137 1.90074 A19 1.90169 0.00002 -0.00013 0.00081 0.00067 1.90236 A20 1.90318 -0.00006 0.00014 -0.00096 -0.00082 1.90236 A21 1.91042 0.00009 0.00003 0.00037 0.00039 1.91081 A22 1.86564 0.00006 0.00014 0.00102 0.00116 1.86680 A23 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A24 1.93739 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A25 1.91042 0.00009 0.00003 0.00037 0.00040 1.91081 A26 1.90169 0.00002 -0.00013 0.00080 0.00067 1.90236 A27 1.90318 -0.00006 0.00014 -0.00096 -0.00082 1.90236 A28 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A29 1.93739 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A30 1.86564 0.00006 0.00014 0.00102 0.00116 1.86680 A31 1.91072 -0.00014 -0.00088 -0.00279 -0.00367 1.90705 A32 1.92763 0.00015 0.00018 0.00036 0.00053 1.92816 A33 1.92763 0.00015 0.00018 0.00036 0.00053 1.92816 A34 1.90199 0.00033 0.00020 0.00258 0.00278 1.90477 A35 1.90199 0.00033 0.00020 0.00258 0.00278 1.90477 A36 1.89347 -0.00081 0.00014 -0.00300 -0.00286 1.89061 A37 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A38 1.91089 -0.00011 -0.00005 -0.00089 -0.00094 1.90995 A39 1.98336 0.00070 -0.00010 0.00578 0.00569 1.98904 A40 1.95347 0.00017 -0.00019 -0.00118 -0.00138 1.95210 A41 1.83311 -0.00041 -0.00008 -0.00173 -0.00181 1.83131 A42 1.87032 -0.00020 0.00037 -0.00149 -0.00111 1.86921 A43 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A44 1.91089 -0.00011 -0.00005 -0.00089 -0.00094 1.90995 A45 1.98336 0.00070 -0.00010 0.00578 0.00568 1.98905 A46 1.95347 0.00017 -0.00019 -0.00118 -0.00138 1.95210 A47 1.83311 -0.00041 -0.00008 -0.00173 -0.00180 1.83131 A48 1.87032 -0.00020 0.00037 -0.00149 -0.00111 1.86921 A49 1.90098 0.00084 -0.00006 0.00364 0.00359 1.90457 A50 1.90098 0.00084 -0.00006 0.00364 0.00359 1.90457 D1 -3.13132 -0.00011 -0.00002 -0.00118 -0.00120 -3.13253 D2 0.02671 -0.00008 0.00014 -0.00240 -0.00226 0.02445 D3 1.00851 0.00004 -0.00010 0.00052 0.00042 1.00893 D4 -2.11665 0.00007 0.00006 -0.00070 -0.00064 -2.11729 D5 -1.02873 -0.00012 -0.00001 -0.00033 -0.00034 -1.02907 D6 2.12930 -0.00009 0.00015 -0.00155 -0.00140 2.12790 D7 -3.08696 -0.00004 0.00033 -0.00153 -0.00120 -3.08816 D8 1.16579 -0.00009 0.00016 -0.00267 -0.00251 1.16328 D9 -0.95669 -0.00004 0.00012 -0.00041 -0.00029 -0.95698 D10 1.03443 -0.00001 0.00020 -0.00195 -0.00176 1.03267 D11 -0.99601 -0.00006 0.00003 -0.00309 -0.00306 -0.99907 D12 -3.11849 -0.00002 -0.00001 -0.00083 -0.00085 -3.11934 D13 -1.07811 0.00000 0.00016 -0.00157 -0.00141 -1.07953 D14 -3.10855 -0.00005 -0.00001 -0.00271 -0.00272 -3.11127 D15 1.05215 0.00000 -0.00005 -0.00045 -0.00050 1.05165 D16 0.97569 -0.00001 -0.00001 -0.00022 -0.00024 0.97545 D17 -1.17284 -0.00005 0.00023 0.00216 0.00239 -1.17045 D18 3.01995 -0.00018 -0.00015 0.00087 0.00073 3.02068 D19 3.10778 0.00013 0.00003 0.00207 0.00210 3.10988 D20 0.95925 0.00010 0.00028 0.00446 0.00473 0.96398 D21 -1.13115 -0.00004 -0.00010 0.00317 0.00307 -1.12808 D22 -1.05331 0.00015 0.00005 0.00099 0.00103 -1.05228 D23 3.08135 0.00012 0.00029 0.00337 0.00366 3.08501 D24 0.99095 -0.00002 -0.00008 0.00208 0.00200 0.99295 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.12468 0.00002 0.00016 -0.00131 -0.00114 -3.12583 D27 3.12468 -0.00002 -0.00016 0.00131 0.00114 3.12583 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.13133 0.00011 0.00002 0.00118 0.00120 3.13253 D30 -1.00851 -0.00004 0.00010 -0.00052 -0.00042 -1.00893 D31 1.02873 0.00012 0.00001 0.00033 0.00034 1.02907 D32 -0.02670 0.00008 -0.00014 0.00240 0.00226 -0.02444 D33 2.11664 -0.00007 -0.00006 0.00070 0.00064 2.11729 D34 -2.12930 0.00009 -0.00015 0.00155 0.00140 -2.12791 D35 0.95670 0.00004 -0.00012 0.00040 0.00028 0.95698 D36 3.08697 0.00004 -0.00033 0.00152 0.00119 3.08816 D37 -1.16578 0.00009 -0.00016 0.00266 0.00250 -1.16328 D38 3.11849 0.00002 0.00001 0.00083 0.00084 3.11934 D39 -1.03443 0.00001 -0.00020 0.00195 0.00175 -1.03267 D40 0.99602 0.00006 -0.00003 0.00308 0.00306 0.99907 D41 -1.05215 0.00000 0.00005 0.00045 0.00050 -1.05165 D42 1.07812 0.00000 -0.00016 0.00157 0.00141 1.07953 D43 3.10856 0.00005 0.00001 0.00270 0.00271 3.11127 D44 -0.97568 0.00001 0.00001 0.00022 0.00023 -0.97545 D45 1.17285 0.00005 -0.00023 -0.00216 -0.00240 1.17045 D46 -3.01994 0.00018 0.00015 -0.00088 -0.00074 -3.02067 D47 -3.10777 -0.00013 -0.00003 -0.00208 -0.00211 -3.10988 D48 -0.95924 -0.00010 -0.00028 -0.00446 -0.00473 -0.96398 D49 1.13115 0.00004 0.00010 -0.00318 -0.00307 1.12808 D50 1.05331 -0.00015 -0.00005 -0.00099 -0.00103 1.05228 D51 -3.08135 -0.00012 -0.00029 -0.00337 -0.00366 -3.08501 D52 -0.99095 0.00002 0.00008 -0.00209 -0.00200 -0.99295 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10441 -0.00005 0.00022 -0.00144 -0.00122 -2.10563 D55 2.10174 -0.00005 0.00016 -0.00192 -0.00176 2.09997 D56 2.10440 0.00005 -0.00022 0.00145 0.00123 2.10563 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D58 -2.07704 0.00000 -0.00007 -0.00047 -0.00054 -2.07758 D59 -2.10175 0.00005 -0.00016 0.00193 0.00178 -2.09997 D60 2.07703 0.00000 0.00007 0.00048 0.00055 2.07758 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 1.78209 -0.00009 0.00006 0.00101 0.00107 1.78316 D63 -2.40154 0.00004 -0.00079 -0.00057 -0.00136 -2.40290 D64 -0.33289 0.00015 -0.00035 0.00227 0.00192 -0.33098 D65 -1.78210 0.00009 -0.00006 -0.00101 -0.00107 -1.78317 D66 2.40153 -0.00004 0.00079 0.00058 0.00136 2.40289 D67 0.33289 -0.00015 0.00035 -0.00227 -0.00191 0.33097 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12313 -0.00013 -0.00017 -0.00225 -0.00242 2.12071 D70 -2.13653 -0.00052 0.00014 -0.00560 -0.00545 -2.14199 D71 -2.12314 0.00013 0.00017 0.00226 0.00243 -2.12072 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02351 -0.00039 0.00031 -0.00334 -0.00303 2.02048 D74 2.13652 0.00052 -0.00014 0.00560 0.00546 2.14198 D75 -2.02353 0.00039 -0.00031 0.00335 0.00304 -2.02049 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 1.89080 -0.00006 -0.00024 0.00248 0.00224 1.89304 D78 -0.19901 0.00000 -0.00018 0.00099 0.00081 -0.19820 D79 -2.27911 0.00010 -0.00010 0.00394 0.00383 -2.27528 D80 -1.89079 0.00006 0.00024 -0.00249 -0.00225 -1.89303 D81 0.19903 0.00000 0.00018 -0.00100 -0.00082 0.19821 D82 2.27912 -0.00010 0.00010 -0.00394 -0.00384 2.27528 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027415 0.001800 NO RMS Displacement 0.004806 0.001200 NO Predicted change in Energy=-3.118235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791766 -1.295689 -0.025062 2 6 0 -2.013484 -0.669834 -0.665837 3 6 0 -2.013494 0.669780 -0.665863 4 6 0 -0.791785 1.295678 -0.025114 5 1 0 -0.816072 -2.389117 -0.048121 6 1 0 -2.818991 -1.276127 -1.072235 7 1 0 -2.819010 1.276044 -1.072286 8 1 0 -0.816107 2.389104 -0.048216 9 6 0 -0.696710 -0.777358 1.436988 10 1 0 0.211859 -1.177131 1.898414 11 1 0 -1.543866 -1.168018 2.009264 12 6 0 -0.696722 0.777406 1.436957 13 1 0 0.211840 1.177211 1.898368 14 1 0 -1.543884 1.168076 2.009216 15 6 0 2.299594 0.000022 0.303809 16 6 0 0.433277 0.776839 -0.822934 17 6 0 0.433288 -0.776864 -0.822904 18 1 0 2.183603 0.000040 1.400350 19 1 0 0.405511 1.184006 -1.838189 20 1 0 0.405524 -1.184071 -1.838143 21 1 0 3.367483 0.000025 0.052791 22 8 0 1.692232 -1.144768 -0.257142 23 8 0 1.692214 1.144783 -0.257181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514887 0.000000 3 C 2.401315 1.339614 0.000000 4 C 2.591367 2.401315 1.514887 0.000000 5 H 1.093941 2.184331 3.342495 3.684947 0.000000 6 H 2.281797 1.087010 2.144881 3.438053 2.509830 7 H 3.438053 2.144881 1.087010 2.281797 4.300474 8 H 3.684947 3.342495 2.184331 1.093941 4.778221 9 C 1.554121 2.483411 2.872301 2.538555 2.194894 10 H 2.172804 3.432911 3.865073 3.289688 2.512876 11 H 2.172656 2.761321 3.279384 3.282395 2.500719 12 C 2.538554 2.872301 2.483410 1.554121 3.499510 13 H 3.289688 3.865073 3.432912 2.172805 4.190956 14 H 3.282394 3.279382 2.761319 2.172655 4.173244 15 C 3.368016 4.471193 4.471193 3.368017 3.941980 16 C 2.536278 2.846785 2.454144 1.551286 3.490628 17 C 1.551287 2.454143 2.846784 2.536278 2.181868 18 H 3.544508 4.725822 4.725824 3.544511 4.099291 19 H 3.296937 3.265375 2.736853 2.175599 4.178973 20 H 2.175598 2.736849 3.265372 3.296935 2.479639 21 H 4.357097 5.469913 5.469913 4.357097 4.818746 22 O 2.499378 3.758315 4.146329 3.489979 2.807789 23 O 3.489978 4.146328 3.758314 2.499375 4.338623 6 7 8 9 10 6 H 0.000000 7 H 2.552171 0.000000 8 H 4.300474 2.509829 0.000000 9 C 3.324011 3.875187 3.499510 0.000000 10 H 4.245068 4.901968 4.190956 1.094637 0.000000 11 H 3.336655 4.134656 4.173245 1.094435 1.759244 12 C 3.875187 3.324011 2.194894 1.554765 2.204241 13 H 4.901968 4.245068 2.512876 2.204241 2.354342 14 H 4.134654 3.336653 2.500719 2.197695 2.931707 15 C 5.451786 5.451787 3.941983 3.296400 2.878731 16 C 3.854098 3.299811 2.181868 2.966420 3.357493 17 C 3.299810 3.854097 3.490628 2.526660 2.759496 18 H 5.724354 5.724355 4.099296 2.983604 2.349803 19 H 4.127512 3.315511 2.479640 3.973491 4.424327 20 H 3.315508 4.127508 4.178972 3.479486 3.741579 21 H 6.416129 6.416129 4.818747 4.363254 3.840571 22 O 4.586150 5.184216 4.338625 2.951629 2.615143 23 O 5.184216 4.586150 2.807788 3.503112 3.497046 11 12 13 14 15 11 H 0.000000 12 C 2.197695 0.000000 13 H 2.931706 1.094636 0.000000 14 H 2.336095 1.094435 1.759244 0.000000 15 C 4.364066 3.296401 2.878734 4.364068 0.000000 16 C 3.963951 2.526659 2.759496 3.476105 2.314333 17 C 3.476106 2.966421 3.357495 3.963951 2.314333 18 H 3.953373 2.983606 2.349809 3.953376 1.102658 19 H 4.912737 3.479486 3.741579 4.313110 3.094758 20 H 4.313110 3.973490 4.424328 4.912735 3.094759 21 H 5.414190 4.363255 3.840573 5.414191 1.096994 22 O 3.950882 3.503117 3.497052 4.577999 1.412126 23 O 4.577995 2.951624 2.615139 3.950877 1.412126 16 17 18 19 20 16 C 0.000000 17 C 1.553704 0.000000 18 H 2.934288 2.934287 0.000000 19 H 1.094211 2.208300 3.879628 0.000000 20 H 2.208300 1.094211 3.879628 2.368078 0.000000 21 H 3.159098 3.159098 1.793735 3.708220 3.708223 22 O 2.365938 1.428419 2.073478 3.094923 2.038805 23 O 1.428419 2.365939 2.073477 2.038806 3.094927 21 22 23 21 H 0.000000 22 O 2.052578 0.000000 23 O 2.052579 2.289551 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797523 1.295684 -0.028630 2 6 0 2.017725 0.669810 -0.672269 3 6 0 2.017725 -0.669804 -0.672273 4 6 0 0.797524 -1.295683 -0.028638 5 1 0 0.821781 2.389111 -0.051765 6 1 0 2.822277 1.276090 -1.080572 7 1 0 2.822278 -1.276081 -1.080580 8 1 0 0.821784 -2.389110 -0.051778 9 6 0 0.705905 0.777379 1.433648 10 1 0 -0.201573 1.177166 1.897204 11 1 0 1.554408 1.168043 2.003921 12 6 0 0.705906 -0.777386 1.433644 13 1 0 -0.201570 -1.177177 1.897199 14 1 0 1.554410 -1.168052 2.003913 15 6 0 -2.293064 -0.000001 0.307539 16 6 0 -0.429409 -0.776850 -0.823582 17 6 0 -0.429409 0.776853 -0.823578 18 1 0 -2.174492 -0.000001 1.403803 19 1 0 -0.404036 -1.184035 -1.838892 20 1 0 -0.404033 1.184043 -1.838886 21 1 0 -3.361540 -0.000001 0.059035 22 8 0 -1.687016 1.144775 -0.254861 23 8 0 -1.687014 -1.144776 -0.254860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116350 1.1797038 1.0812143 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7339819258 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\B3-Opt-products.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 -0.001517 0.000001 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876133 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164822 0.000129311 -0.000053529 2 6 0.000077525 0.000008138 0.000005410 3 6 0.000077574 -0.000008126 0.000005374 4 6 -0.000165029 -0.000129353 -0.000053391 5 1 0.000028146 -0.000069114 0.000037952 6 1 0.000060966 0.000053985 0.000022310 7 1 0.000060967 -0.000053983 0.000022301 8 1 0.000028174 0.000069112 0.000037928 9 6 0.000080448 0.000174374 -0.000142718 10 1 0.000135138 -0.000009617 0.000079649 11 1 -0.000028165 -0.000071838 0.000015351 12 6 0.000080397 -0.000174393 -0.000142819 13 1 0.000135129 0.000009692 0.000079636 14 1 -0.000028130 0.000071834 0.000015422 15 6 0.000053116 0.000000037 0.000599105 16 6 0.000172214 0.000359548 0.000056992 17 6 0.000172083 -0.000359524 0.000056866 18 1 -0.000147644 -0.000000054 0.000007847 19 1 -0.000000099 0.000109247 -0.000043227 20 1 -0.000000054 -0.000109192 -0.000043262 21 1 -0.000118585 0.000000038 -0.000264815 22 8 -0.000254711 -0.000255034 -0.000149063 23 8 -0.000254639 0.000254912 -0.000149321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599105 RMS 0.000144177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330707 RMS 0.000089205 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.57D-05 DEPred=-3.12D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6313D-02 Trust test= 8.25D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01122 0.01280 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04523 0.04929 0.04931 Eigenvalues --- 0.05187 0.05198 0.05729 0.06549 0.06888 Eigenvalues --- 0.07449 0.07644 0.07762 0.07813 0.08129 Eigenvalues --- 0.08173 0.08873 0.09507 0.10262 0.10294 Eigenvalues --- 0.11818 0.11995 0.12223 0.14580 0.15987 Eigenvalues --- 0.16329 0.19028 0.21016 0.23982 0.24194 Eigenvalues --- 0.25492 0.25782 0.27740 0.27807 0.28330 Eigenvalues --- 0.30263 0.32556 0.32907 0.32949 0.32951 Eigenvalues --- 0.33056 0.33151 0.33159 0.33287 0.33480 Eigenvalues --- 0.33882 0.35273 0.36077 0.36215 0.36235 Eigenvalues --- 0.38265 0.39339 0.51071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82719184D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84506 0.16800 -0.01306 Iteration 1 RMS(Cart)= 0.00207262 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R2 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R3 2.93686 -0.00003 -0.00007 -0.00003 -0.00011 2.93676 R4 2.93151 -0.00021 -0.00047 0.00021 -0.00026 2.93125 R5 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R6 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R7 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R8 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R9 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R10 2.93686 -0.00003 -0.00007 -0.00003 -0.00011 2.93676 R11 2.93151 -0.00021 -0.00047 0.00021 -0.00026 2.93125 R12 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R13 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R14 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R15 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R16 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R17 2.08372 0.00002 -0.00037 0.00054 0.00017 2.08389 R18 2.07302 -0.00005 -0.00036 0.00034 -0.00002 2.07300 R19 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 R20 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 R21 2.93607 0.00033 -0.00044 0.00219 0.00175 2.93782 R22 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R23 2.69932 -0.00031 0.00017 -0.00078 -0.00061 2.69871 R24 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R25 2.69932 -0.00031 0.00017 -0.00078 -0.00061 2.69871 A1 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A2 1.88543 0.00005 0.00027 0.00040 0.00067 1.88609 A3 1.85579 0.00003 -0.00006 0.00048 0.00043 1.85622 A4 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A5 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A6 1.90074 -0.00011 -0.00022 -0.00088 -0.00110 1.89964 A7 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A8 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A9 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A10 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A11 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A12 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A13 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A14 1.88543 0.00005 0.00027 0.00040 0.00067 1.88609 A15 1.85580 0.00003 -0.00006 0.00048 0.00043 1.85622 A16 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A17 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A18 1.90074 -0.00011 -0.00022 -0.00088 -0.00110 1.89964 A19 1.90236 0.00002 -0.00016 0.00038 0.00022 1.90258 A20 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A21 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A22 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86677 A23 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A24 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A25 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A26 1.90236 0.00002 -0.00016 0.00038 0.00021 1.90258 A27 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A28 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A29 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A30 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86677 A31 1.90705 0.00022 0.00017 0.00150 0.00167 1.90872 A32 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92851 A33 1.92816 -0.00003 0.00000 0.00036 0.00036 1.92851 A34 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A35 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A36 1.89061 0.00017 0.00051 -0.00057 -0.00006 1.89054 A37 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A38 1.90995 0.00006 0.00012 0.00025 0.00038 1.91033 A39 1.98904 -0.00018 -0.00092 -0.00029 -0.00121 1.98783 A40 1.95210 0.00000 0.00013 0.00084 0.00096 1.95306 A41 1.83131 0.00009 0.00025 -0.00041 -0.00016 1.83115 A42 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A43 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A44 1.90995 0.00006 0.00012 0.00026 0.00038 1.91033 A45 1.98905 -0.00018 -0.00092 -0.00029 -0.00121 1.98783 A46 1.95210 0.00000 0.00013 0.00084 0.00096 1.95306 A47 1.83131 0.00009 0.00025 -0.00040 -0.00016 1.83115 A48 1.86921 0.00004 0.00034 -0.00003 0.00032 1.86952 A49 1.90457 -0.00019 -0.00058 0.00033 -0.00025 1.90432 A50 1.90457 -0.00019 -0.00058 0.00033 -0.00025 1.90432 D1 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13292 D2 0.02445 -0.00001 0.00042 -0.00108 -0.00066 0.02378 D3 1.00893 -0.00009 -0.00011 -0.00058 -0.00069 1.00824 D4 -2.11729 -0.00006 0.00013 -0.00109 -0.00096 -2.11825 D5 -1.02907 0.00000 0.00005 0.00000 0.00004 -1.02903 D6 2.12790 0.00003 0.00028 -0.00052 -0.00023 2.12767 D7 -3.08816 0.00005 0.00033 0.00053 0.00087 -3.08729 D8 1.16328 0.00006 0.00046 0.00051 0.00097 1.16425 D9 -0.95698 0.00008 0.00010 0.00055 0.00065 -0.95633 D10 1.03267 -0.00002 0.00036 -0.00029 0.00008 1.03275 D11 -0.99907 -0.00001 0.00049 -0.00031 0.00018 -0.99889 D12 -3.11934 0.00000 0.00013 -0.00027 -0.00015 -3.11948 D13 -1.07953 0.00006 0.00029 0.00086 0.00115 -1.07837 D14 -3.11127 0.00006 0.00042 0.00084 0.00126 -3.11002 D15 1.05165 0.00008 0.00005 0.00088 0.00093 1.05258 D16 0.97545 -0.00003 0.00003 -0.00029 -0.00026 0.97519 D17 -1.17045 -0.00006 -0.00027 -0.00126 -0.00153 -1.17198 D18 3.02068 -0.00005 -0.00018 -0.00122 -0.00140 3.01928 D19 3.10988 0.00003 -0.00031 0.00083 0.00052 3.11039 D20 0.96398 0.00000 -0.00061 -0.00015 -0.00076 0.96322 D21 -1.12808 0.00001 -0.00052 -0.00010 -0.00063 -1.12870 D22 -1.05228 -0.00005 -0.00014 -0.00058 -0.00072 -1.05299 D23 3.08501 -0.00008 -0.00043 -0.00155 -0.00199 3.08302 D24 0.99295 -0.00006 -0.00035 -0.00151 -0.00186 0.99110 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.12583 0.00003 0.00025 -0.00053 -0.00028 -3.12611 D27 3.12583 -0.00003 -0.00025 0.00053 0.00028 3.12611 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.13253 0.00003 -0.00018 0.00057 0.00039 3.13292 D30 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D31 1.02907 0.00000 -0.00005 0.00000 -0.00004 1.02903 D32 -0.02444 0.00001 -0.00042 0.00108 0.00066 -0.02378 D33 2.11729 0.00006 -0.00013 0.00109 0.00096 2.11825 D34 -2.12791 -0.00003 -0.00028 0.00052 0.00023 -2.12767 D35 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D36 3.08816 -0.00005 -0.00033 -0.00054 -0.00087 3.08729 D37 -1.16328 -0.00006 -0.00046 -0.00051 -0.00097 -1.16425 D38 3.11934 0.00000 -0.00012 0.00027 0.00015 3.11948 D39 -1.03267 0.00002 -0.00036 0.00029 -0.00008 -1.03275 D40 0.99907 0.00001 -0.00049 0.00031 -0.00018 0.99890 D41 -1.05165 -0.00008 -0.00005 -0.00088 -0.00093 -1.05258 D42 1.07953 -0.00006 -0.00029 -0.00086 -0.00115 1.07837 D43 3.11127 -0.00006 -0.00042 -0.00084 -0.00126 3.11002 D44 -0.97545 0.00003 -0.00003 0.00029 0.00026 -0.97519 D45 1.17045 0.00006 0.00027 0.00126 0.00153 1.17198 D46 -3.02067 0.00005 0.00018 0.00122 0.00140 -3.01928 D47 -3.10988 -0.00003 0.00031 -0.00083 -0.00052 -3.11039 D48 -0.96398 0.00000 0.00061 0.00015 0.00076 -0.96322 D49 1.12808 -0.00001 0.00052 0.00010 0.00063 1.12870 D50 1.05228 0.00005 0.00014 0.00058 0.00072 1.05299 D51 -3.08501 0.00008 0.00044 0.00155 0.00199 -3.08302 D52 -0.99295 0.00006 0.00035 0.00151 0.00186 -0.99109 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10563 -0.00004 0.00029 -0.00040 -0.00011 -2.10575 D55 2.09997 -0.00004 0.00034 -0.00044 -0.00010 2.09987 D56 2.10563 0.00004 -0.00029 0.00040 0.00011 2.10575 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07758 0.00001 0.00005 -0.00004 0.00001 -2.07757 D59 -2.09997 0.00004 -0.00035 0.00045 0.00010 -2.09987 D60 2.07758 -0.00001 -0.00006 0.00005 -0.00001 2.07757 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.78316 -0.00003 -0.00014 -0.00161 -0.00175 1.78142 D63 -2.40290 0.00011 -0.00014 -0.00008 -0.00022 -2.40312 D64 -0.33098 -0.00008 -0.00046 -0.00191 -0.00236 -0.33334 D65 -1.78317 0.00003 0.00014 0.00161 0.00175 -1.78142 D66 2.40289 -0.00011 0.00014 0.00008 0.00022 2.40312 D67 0.33097 0.00008 0.00045 0.00191 0.00236 0.33333 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12071 0.00006 0.00030 0.00063 0.00093 2.12165 D70 -2.14199 0.00017 0.00091 0.00078 0.00169 -2.14030 D71 -2.12072 -0.00006 -0.00030 -0.00063 -0.00093 -2.12165 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02048 0.00011 0.00061 0.00015 0.00075 2.02123 D74 2.14198 -0.00017 -0.00091 -0.00078 -0.00168 2.14030 D75 -2.02049 -0.00011 -0.00061 -0.00014 -0.00075 -2.02124 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.89304 -0.00010 -0.00046 -0.00204 -0.00249 1.89054 D78 -0.19820 -0.00003 -0.00021 -0.00117 -0.00138 -0.19958 D79 -2.27528 -0.00010 -0.00064 -0.00192 -0.00256 -2.27783 D80 -1.89303 0.00010 0.00046 0.00204 0.00249 -1.89054 D81 0.19821 0.00003 0.00021 0.00117 0.00138 0.19959 D82 2.27528 0.00010 0.00064 0.00191 0.00256 2.27784 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012699 0.001800 NO RMS Displacement 0.002073 0.001200 NO Predicted change in Energy=-3.890381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791921 -1.295719 -0.025854 2 6 0 -2.013855 -0.669789 -0.665630 3 6 0 -2.013865 0.669734 -0.665657 4 6 0 -0.791940 1.295708 -0.025906 5 1 0 -0.816090 -2.389293 -0.048372 6 1 0 -2.819572 -1.275791 -1.071700 7 1 0 -2.819590 1.275708 -1.071751 8 1 0 -0.816125 2.389280 -0.048467 9 6 0 -0.694343 -0.777281 1.435932 10 1 0 0.215283 -1.176798 1.896046 11 1 0 -1.540511 -1.168365 2.009548 12 6 0 -0.694354 0.777329 1.435901 13 1 0 0.215265 1.176878 1.895999 14 1 0 -1.540528 1.168423 2.009501 15 6 0 2.296228 0.000022 0.306714 16 6 0 0.432906 0.777301 -0.824072 17 6 0 0.432917 -0.777326 -0.824042 18 1 0 2.176883 0.000041 1.402985 19 1 0 0.405812 1.185505 -1.839099 20 1 0 0.405826 -1.185571 -1.839053 21 1 0 3.364454 0.000025 0.057173 22 8 0 1.690835 -1.144926 -0.256611 23 8 0 1.690818 1.144940 -0.256652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514670 0.000000 3 C 2.401146 1.339523 0.000000 4 C 2.591428 2.401146 1.514670 0.000000 5 H 1.094072 2.184570 3.342656 3.685149 0.000000 6 H 2.281570 1.086881 2.144552 3.437671 2.510185 7 H 3.437671 2.144552 1.086881 2.281570 4.300413 8 H 3.685149 3.342656 2.184570 1.094072 4.778573 9 C 1.554065 2.483793 2.872571 2.538459 2.194667 10 H 2.173085 3.433409 3.865372 3.289632 2.512893 11 H 2.172434 2.762103 3.280152 3.282543 2.500097 12 C 2.538459 2.872571 2.483793 1.554065 3.499340 13 H 3.289633 3.865372 3.433409 2.173086 4.190686 14 H 3.282542 3.280151 2.762102 2.172433 4.173368 15 C 3.365443 4.468883 4.468883 3.365444 3.939725 16 C 2.536684 2.847071 2.454252 1.551149 3.491278 17 C 1.551149 2.454252 2.847071 2.536684 2.181770 18 H 3.540392 4.721242 4.721243 3.540394 4.095515 19 H 3.298318 3.267099 2.738215 2.175873 4.180781 20 H 2.175873 2.738213 3.267096 3.298316 2.479630 21 H 4.354457 5.467843 5.467843 4.354458 4.816319 22 O 2.498012 3.757363 4.145493 3.489139 2.806507 23 O 3.489137 4.145492 3.757363 2.498011 4.338061 6 7 8 9 10 6 H 0.000000 7 H 2.551499 0.000000 8 H 4.300413 2.510185 0.000000 9 C 3.324655 3.875553 3.499340 0.000000 10 H 4.245899 4.902353 4.190686 1.094869 0.000000 11 H 3.337908 4.135691 4.173368 1.094524 1.759479 12 C 3.875553 3.324655 2.194667 1.554609 2.204038 13 H 4.902352 4.245899 2.512893 2.204038 2.353676 14 H 4.135690 3.337907 2.500097 2.197903 2.931861 15 C 5.449691 5.449691 3.939727 3.289809 2.870751 16 C 3.854234 3.299771 2.181770 2.965642 3.356323 17 C 3.299770 3.854233 3.491278 2.525509 2.757865 18 H 5.719823 5.719824 4.095518 2.974769 2.340071 19 H 4.129162 3.316651 2.479630 3.973499 4.423583 20 H 3.316649 4.129159 4.180780 3.478879 3.739966 21 H 6.414377 6.414377 4.816320 4.356491 3.831924 22 O 4.585331 5.183421 4.338062 2.947700 2.610019 23 O 5.183421 4.585331 2.806507 3.499824 3.493105 11 12 13 14 15 11 H 0.000000 12 C 2.197903 0.000000 13 H 2.931861 1.094869 0.000000 14 H 2.336788 1.094524 1.759479 0.000000 15 C 4.357216 3.289810 2.870753 4.357217 0.000000 16 C 3.963508 2.525509 2.757865 3.475134 2.314046 17 C 3.475135 2.965643 3.356324 3.963508 2.314045 18 H 3.943616 2.974771 2.340075 3.943618 1.102749 19 H 4.913345 3.478879 3.739966 4.312801 3.095732 20 H 4.312801 3.973499 4.423584 4.913344 3.095733 21 H 5.406994 4.356491 3.831925 5.406995 1.096986 22 O 3.946849 3.499827 3.493109 4.574774 1.412353 23 O 4.574771 2.947698 2.610016 3.946847 1.412353 16 17 18 19 20 16 C 0.000000 17 C 1.554628 0.000000 18 H 2.933492 2.933491 0.000000 19 H 1.094370 2.209929 3.879837 0.000000 20 H 2.209929 1.094370 3.879837 2.371076 0.000000 21 H 3.158278 3.158278 1.794864 3.708743 3.708745 22 O 2.366295 1.428098 2.073994 3.096202 2.038878 23 O 1.428098 2.366296 2.073994 2.038878 3.096204 21 22 23 21 H 0.000000 22 O 2.051920 0.000000 23 O 2.051920 2.289867 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797446 1.295714 -0.028382 2 6 0 2.018648 0.669763 -0.669535 3 6 0 2.018649 -0.669759 -0.669537 4 6 0 0.797447 -1.295714 -0.028386 5 1 0 0.821597 2.389287 -0.050947 6 1 0 2.823907 1.275753 -1.076531 7 1 0 2.823908 -1.275746 -1.076536 8 1 0 0.821599 -2.389286 -0.050955 9 6 0 0.701526 0.777302 1.433524 10 1 0 -0.207573 1.176834 1.894664 11 1 0 1.548348 1.168391 2.006171 12 6 0 0.701527 -0.777307 1.433521 13 1 0 -0.207572 -1.176842 1.894660 14 1 0 1.548350 -1.168397 2.006166 15 6 0 -2.290331 0.000000 0.307720 16 6 0 -0.428301 -0.777313 -0.825170 17 6 0 -0.428302 0.777315 -0.825167 18 1 0 -2.169740 -0.000001 1.403855 19 1 0 -0.402363 -1.185535 -1.840220 20 1 0 -0.402361 1.185541 -1.840216 21 1 0 -3.358840 -0.000001 0.059393 22 8 0 -1.685571 1.144933 -0.256314 23 8 0 -1.685569 -1.144933 -0.256314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115160 1.1809852 1.0821699 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8650595791 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\B3-Opt-products.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000586 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879973 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071063 0.000033099 -0.000026010 2 6 0.000069284 -0.000045299 0.000038129 3 6 0.000069300 0.000045301 0.000038124 4 6 -0.000071156 -0.000033126 -0.000025931 5 1 0.000000209 0.000013327 0.000003569 6 1 0.000000695 -0.000009009 -0.000004448 7 1 0.000000695 0.000009008 -0.000004451 8 1 0.000000227 -0.000013325 0.000003551 9 6 -0.000002884 0.000059278 0.000021421 10 1 -0.000043320 -0.000008751 -0.000009766 11 1 0.000010302 -0.000010801 0.000020323 12 6 -0.000002902 -0.000059276 0.000021357 13 1 -0.000043309 0.000008769 -0.000009751 14 1 0.000010313 0.000010802 0.000020344 15 6 0.000227149 0.000000032 0.000209060 16 6 0.000051703 0.000088310 -0.000019173 17 6 0.000051608 -0.000088297 -0.000019211 18 1 -0.000060016 -0.000000024 -0.000116287 19 1 0.000019536 -0.000013520 0.000027851 20 1 0.000019564 0.000013554 0.000027831 21 1 -0.000094216 0.000000023 -0.000026032 22 8 -0.000070872 -0.000089715 -0.000085191 23 8 -0.000070845 0.000089640 -0.000085309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227149 RMS 0.000057882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109892 RMS 0.000024799 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.84D-06 DEPred=-3.89D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.3002D-02 Trust test= 9.87D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01254 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04569 0.04931 0.05031 Eigenvalues --- 0.05186 0.05195 0.05829 0.06550 0.06910 Eigenvalues --- 0.07441 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08773 0.08876 0.09295 0.10261 0.10341 Eigenvalues --- 0.11814 0.11992 0.12223 0.14575 0.15988 Eigenvalues --- 0.16320 0.19028 0.20631 0.23356 0.24191 Eigenvalues --- 0.25471 0.25781 0.27738 0.27808 0.28787 Eigenvalues --- 0.29806 0.32402 0.32907 0.32941 0.32949 Eigenvalues --- 0.33157 0.33159 0.33287 0.33356 0.33848 Eigenvalues --- 0.34715 0.35324 0.36074 0.36215 0.36708 Eigenvalues --- 0.37039 0.39335 0.51077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.01375937D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01592 -0.01580 -0.00807 0.00796 Iteration 1 RMS(Cart)= 0.00022017 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R2 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R3 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93685 R4 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R5 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R6 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R7 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R8 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93685 R11 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R12 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R13 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R14 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R15 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R16 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R17 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R18 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07275 R19 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R20 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R21 2.93782 0.00007 -0.00001 0.00035 0.00034 2.93816 R22 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R23 2.69871 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R24 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R25 2.69871 -0.00005 0.00011 -0.00028 -0.00017 2.69855 A1 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A2 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A3 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85615 A4 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A5 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A6 1.89964 0.00004 -0.00001 0.00025 0.00024 1.89989 A7 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A8 2.12403 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A9 2.16223 0.00000 0.00008 -0.00004 0.00005 2.16227 A10 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A11 2.16223 0.00000 0.00008 -0.00004 0.00005 2.16227 A12 2.12403 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A13 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A14 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A15 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85615 A16 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A17 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A18 1.89964 0.00004 -0.00001 0.00025 0.00024 1.89989 A19 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A20 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A21 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A22 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A23 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A24 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A25 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A26 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A27 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A28 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A29 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A30 1.86677 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A31 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 A32 1.92851 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A33 1.92851 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A34 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A35 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A36 1.89054 0.00000 -0.00004 0.00003 -0.00002 1.89053 A37 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A38 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A39 1.98783 0.00001 0.00001 0.00011 0.00012 1.98795 A40 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A41 1.83115 0.00002 0.00002 0.00003 0.00005 1.83119 A42 1.86952 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A43 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A44 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A45 1.98783 0.00001 0.00001 0.00011 0.00012 1.98795 A46 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A47 1.83115 0.00002 0.00002 0.00003 0.00005 1.83119 A48 1.86952 -0.00002 -0.00010 -0.00008 -0.00017 1.86935 A49 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 A50 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 D1 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D2 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02356 D3 1.00824 0.00001 0.00002 0.00002 0.00003 1.00827 D4 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D5 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02922 D6 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D7 -3.08729 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D8 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D9 -0.95633 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D10 1.03275 0.00000 -0.00005 0.00000 -0.00006 1.03269 D11 -0.99889 0.00001 -0.00001 0.00021 0.00020 -0.99869 D12 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D13 -1.07837 -0.00001 -0.00003 -0.00008 -0.00010 -1.07848 D14 -3.11002 0.00001 0.00002 0.00013 0.00016 -3.10986 D15 1.05258 0.00001 0.00003 -0.00003 0.00000 1.05259 D16 0.97519 0.00000 0.00000 0.00011 0.00011 0.97531 D17 -1.17198 0.00001 -0.00009 0.00019 0.00011 -1.17187 D18 3.01928 0.00002 0.00002 0.00015 0.00017 3.01945 D19 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D20 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96327 D21 -1.12870 0.00001 0.00002 0.00008 0.00010 -1.12860 D22 -1.05299 0.00001 -0.00002 0.00008 0.00006 -1.05293 D23 3.08302 0.00001 -0.00011 0.00016 0.00005 3.08308 D24 0.99110 0.00002 -0.00001 0.00012 0.00011 0.99121 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D27 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D30 -1.00824 -0.00001 -0.00002 -0.00002 -0.00003 -1.00827 D31 1.02903 0.00002 0.00000 0.00020 0.00020 1.02922 D32 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02356 D33 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D34 -2.12767 0.00002 0.00005 0.00028 0.00032 -2.12735 D35 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D36 3.08729 0.00001 0.00008 0.00005 0.00013 3.08742 D37 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D38 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D39 -1.03275 0.00000 0.00005 0.00000 0.00006 -1.03269 D40 0.99890 -0.00001 0.00001 -0.00021 -0.00020 0.99869 D41 -1.05258 -0.00001 -0.00003 0.00002 0.00000 -1.05259 D42 1.07837 0.00001 0.00003 0.00008 0.00010 1.07848 D43 3.11002 -0.00001 -0.00002 -0.00013 -0.00016 3.10986 D44 -0.97519 0.00000 0.00000 -0.00012 -0.00012 -0.97531 D45 1.17198 -0.00001 0.00009 -0.00019 -0.00011 1.17187 D46 -3.01928 -0.00002 -0.00002 -0.00015 -0.00017 -3.01944 D47 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D48 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D49 1.12870 -0.00001 -0.00002 -0.00008 -0.00010 1.12860 D50 1.05299 -0.00001 0.00002 -0.00009 -0.00006 1.05293 D51 -3.08302 -0.00001 0.00011 -0.00017 -0.00005 -3.08307 D52 -0.99109 -0.00002 0.00001 -0.00012 -0.00011 -0.99121 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10575 0.00000 -0.00006 0.00007 0.00000 -2.10574 D55 2.09987 0.00001 -0.00005 0.00021 0.00017 2.10004 D56 2.10575 0.00000 0.00006 -0.00007 0.00000 2.10574 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D59 -2.09987 -0.00001 0.00004 -0.00021 -0.00016 -2.10004 D60 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.78142 -0.00004 -0.00004 -0.00085 -0.00090 1.78052 D63 -2.40312 0.00002 0.00021 -0.00043 -0.00021 -2.40333 D64 -0.33334 0.00000 0.00006 -0.00053 -0.00047 -0.33380 D65 -1.78142 0.00004 0.00004 0.00085 0.00090 -1.78052 D66 2.40312 -0.00002 -0.00021 0.00043 0.00022 2.40333 D67 0.33333 0.00000 -0.00006 0.00053 0.00047 0.33380 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D70 -2.14030 -0.00001 -0.00001 -0.00009 -0.00010 -2.14040 D71 -2.12165 0.00000 -0.00006 -0.00001 -0.00007 -2.12172 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02123 -0.00001 -0.00007 -0.00010 -0.00018 2.02106 D74 2.14030 0.00001 0.00001 0.00009 0.00011 2.14040 D75 -2.02124 0.00001 0.00007 0.00011 0.00018 -2.02106 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.89054 -0.00001 0.00003 -0.00035 -0.00033 1.89022 D78 -0.19958 0.00000 0.00003 -0.00031 -0.00028 -0.19986 D79 -2.27783 0.00000 -0.00001 -0.00021 -0.00023 -2.27806 D80 -1.89054 0.00001 -0.00003 0.00035 0.00032 -1.89022 D81 0.19959 0.00000 -0.00003 0.00031 0.00028 0.19986 D82 2.27784 0.00000 0.00001 0.00021 0.00022 2.27806 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001423 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-2.371962D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.0941 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5541 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5511 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3395 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,7) 1.0869 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(4,12) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,16) 1.5511 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0949 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0945 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5546 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0949 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0945 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1027 -DE/DX = -0.0001 ! ! R18 R(15,21) 1.097 -DE/DX = -0.0001 ! ! R19 R(15,22) 1.4124 -DE/DX = 0.0001 ! ! R20 R(15,23) 1.4124 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.5546 -DE/DX = 0.0001 ! ! R22 R(16,19) 1.0944 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4281 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0944 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4281 -DE/DX = 0.0 ! ! A1 A(2,1,5) 112.7395 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.0652 -DE/DX = 0.0 ! ! A3 A(2,1,17) 106.3536 -DE/DX = 0.0 ! ! A4 A(5,1,9) 110.7442 -DE/DX = 0.0 ! ! A5 A(5,1,17) 109.9317 -DE/DX = 0.0 ! ! A6 A(9,1,17) 108.8416 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4098 -DE/DX = 0.0 ! ! A8 A(1,2,6) 121.6977 -DE/DX = 0.0 ! ! A9 A(3,2,6) 123.8864 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.4098 -DE/DX = 0.0 ! ! A11 A(2,3,7) 123.8864 -DE/DX = 0.0 ! ! A12 A(4,3,7) 121.6977 -DE/DX = 0.0 ! ! A13 A(3,4,8) 112.7395 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.0652 -DE/DX = 0.0 ! ! A15 A(3,4,16) 106.3537 -DE/DX = 0.0 ! ! A16 A(8,4,12) 110.7442 -DE/DX = 0.0 ! ! A17 A(8,4,16) 109.9317 -DE/DX = 0.0 ! ! A18 A(12,4,16) 108.8416 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.0096 -DE/DX = 0.0 ! ! A20 A(1,9,11) 108.9788 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.4864 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9578 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.4023 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9354 -DE/DX = 0.0 ! ! A25 A(4,12,9) 109.4864 -DE/DX = 0.0 ! ! A26 A(4,12,13) 109.0096 -DE/DX = 0.0 ! ! A27 A(4,12,14) 108.9788 -DE/DX = 0.0 ! ! A28 A(9,12,13) 111.4023 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9354 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.9578 -DE/DX = 0.0 ! ! A31 A(18,15,21) 109.3617 -DE/DX = 0.0001 ! ! A32 A(18,15,22) 110.4957 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.4957 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.0671 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.0671 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.3202 -DE/DX = 0.0 ! ! A37 A(4,16,17) 109.5241 -DE/DX = 0.0 ! ! A38 A(4,16,19) 109.4538 -DE/DX = 0.0 ! ! A39 A(4,16,23) 113.8943 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9021 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.917 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.1158 -DE/DX = 0.0 ! ! A43 A(1,17,16) 109.5241 -DE/DX = 0.0 ! ! A44 A(1,17,20) 109.4538 -DE/DX = 0.0 ! ! A45 A(1,17,22) 113.8944 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9021 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.917 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.1158 -DE/DX = 0.0 ! ! A49 A(15,22,17) 109.1093 -DE/DX = 0.0 ! ! A50 A(15,23,16) 109.1093 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.5029 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 1.3626 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 57.7679 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) -121.3666 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -58.9588 -DE/DX = 0.0 ! ! D6 D(17,1,2,6) 121.9067 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -176.8887 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 66.7067 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -54.794 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) 59.1722 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) -57.2325 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) -178.7331 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) -61.7862 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) -178.1909 -DE/DX = 0.0 ! ! D15 D(17,1,9,12) 60.3085 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) 55.8744 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) -67.1495 -DE/DX = 0.0 ! ! D18 D(2,1,17,22) 172.992 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) 178.2125 -DE/DX = 0.0 ! ! D20 D(5,1,17,20) 55.1886 -DE/DX = 0.0 ! ! D21 D(5,1,17,22) -64.6699 -DE/DX = 0.0 ! ! D22 D(9,1,17,16) -60.3319 -DE/DX = 0.0 ! ! D23 D(9,1,17,20) 176.6442 -DE/DX = 0.0 ! ! D24 D(9,1,17,22) 56.7856 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) -179.1129 -DE/DX = 0.0 ! ! D27 D(6,2,3,4) 179.1129 -DE/DX = 0.0 ! ! D28 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) 179.5029 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -57.7679 -DE/DX = 0.0 ! ! D31 D(2,3,4,16) 58.9588 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) -1.3626 -DE/DX = 0.0 ! ! D33 D(7,3,4,12) 121.3666 -DE/DX = 0.0 ! ! D34 D(7,3,4,16) -121.9067 -DE/DX = 0.0 ! ! D35 D(3,4,12,9) 54.794 -DE/DX = 0.0 ! ! D36 D(3,4,12,13) 176.8887 -DE/DX = 0.0 ! ! D37 D(3,4,12,14) -66.7066 -DE/DX = 0.0 ! ! D38 D(8,4,12,9) 178.7331 -DE/DX = 0.0 ! ! D39 D(8,4,12,13) -59.1722 -DE/DX = 0.0 ! ! D40 D(8,4,12,14) 57.2325 -DE/DX = 0.0 ! ! D41 D(16,4,12,9) -60.3085 -DE/DX = 0.0 ! ! D42 D(16,4,12,13) 61.7862 -DE/DX = 0.0 ! ! D43 D(16,4,12,14) 178.1909 -DE/DX = 0.0 ! ! D44 D(3,4,16,17) -55.8743 -DE/DX = 0.0 ! ! D45 D(3,4,16,19) 67.1496 -DE/DX = 0.0 ! ! D46 D(3,4,16,23) -172.9918 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -178.2124 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) -55.1886 -DE/DX = 0.0 ! ! D49 D(8,4,16,23) 64.67 -DE/DX = 0.0 ! ! D50 D(12,4,16,17) 60.332 -DE/DX = 0.0 ! ! D51 D(12,4,16,19) -176.6441 -DE/DX = 0.0 ! ! D52 D(12,4,16,23) -56.7855 -DE/DX = 0.0 ! ! D53 D(1,9,12,4) 0.0 -DE/DX = 0.0 ! ! D54 D(1,9,12,13) -120.6503 -DE/DX = 0.0 ! ! D55 D(1,9,12,14) 120.3137 -DE/DX = 0.0 ! ! D56 D(10,9,12,4) 120.6503 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -119.036 -DE/DX = 0.0 ! ! D59 D(11,9,12,4) -120.3138 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 119.0359 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 102.0677 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -137.6886 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -19.0987 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -102.0678 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 137.6885 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 19.0986 -DE/DX = 0.0 ! ! D68 D(4,16,17,1) -0.0001 -DE/DX = 0.0 ! ! D69 D(4,16,17,20) 121.5615 -DE/DX = 0.0 ! ! D70 D(4,16,17,22) -122.6301 -DE/DX = 0.0 ! ! D71 D(19,16,17,1) -121.5617 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0001 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 115.8082 -DE/DX = 0.0 ! ! D74 D(23,16,17,1) 122.63 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -115.8085 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0001 -DE/DX = 0.0 ! ! D77 D(4,16,23,15) 108.3202 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -11.4352 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -130.5103 -DE/DX = 0.0 ! ! D80 D(1,17,22,15) -108.32 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 11.4354 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 130.5105 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791921 -1.295719 -0.025854 2 6 0 -2.013855 -0.669789 -0.665630 3 6 0 -2.013865 0.669734 -0.665657 4 6 0 -0.791940 1.295708 -0.025906 5 1 0 -0.816090 -2.389293 -0.048372 6 1 0 -2.819572 -1.275791 -1.071700 7 1 0 -2.819590 1.275708 -1.071751 8 1 0 -0.816125 2.389280 -0.048467 9 6 0 -0.694343 -0.777281 1.435932 10 1 0 0.215283 -1.176798 1.896046 11 1 0 -1.540511 -1.168365 2.009548 12 6 0 -0.694354 0.777329 1.435901 13 1 0 0.215265 1.176878 1.895999 14 1 0 -1.540528 1.168423 2.009501 15 6 0 2.296228 0.000022 0.306714 16 6 0 0.432906 0.777301 -0.824072 17 6 0 0.432917 -0.777326 -0.824042 18 1 0 2.176883 0.000041 1.402985 19 1 0 0.405812 1.185505 -1.839099 20 1 0 0.405826 -1.185571 -1.839053 21 1 0 3.364454 0.000025 0.057173 22 8 0 1.690835 -1.144926 -0.256611 23 8 0 1.690818 1.144940 -0.256652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514670 0.000000 3 C 2.401146 1.339523 0.000000 4 C 2.591428 2.401146 1.514670 0.000000 5 H 1.094072 2.184570 3.342656 3.685149 0.000000 6 H 2.281570 1.086881 2.144552 3.437671 2.510185 7 H 3.437671 2.144552 1.086881 2.281570 4.300413 8 H 3.685149 3.342656 2.184570 1.094072 4.778573 9 C 1.554065 2.483793 2.872571 2.538459 2.194667 10 H 2.173085 3.433409 3.865372 3.289632 2.512893 11 H 2.172434 2.762103 3.280152 3.282543 2.500097 12 C 2.538459 2.872571 2.483793 1.554065 3.499340 13 H 3.289633 3.865372 3.433409 2.173086 4.190686 14 H 3.282542 3.280151 2.762102 2.172433 4.173368 15 C 3.365443 4.468883 4.468883 3.365444 3.939725 16 C 2.536684 2.847071 2.454252 1.551149 3.491278 17 C 1.551149 2.454252 2.847071 2.536684 2.181770 18 H 3.540392 4.721242 4.721243 3.540394 4.095515 19 H 3.298318 3.267099 2.738215 2.175873 4.180781 20 H 2.175873 2.738213 3.267096 3.298316 2.479630 21 H 4.354457 5.467843 5.467843 4.354458 4.816319 22 O 2.498012 3.757363 4.145493 3.489139 2.806507 23 O 3.489137 4.145492 3.757363 2.498011 4.338061 6 7 8 9 10 6 H 0.000000 7 H 2.551499 0.000000 8 H 4.300413 2.510185 0.000000 9 C 3.324655 3.875553 3.499340 0.000000 10 H 4.245899 4.902353 4.190686 1.094869 0.000000 11 H 3.337908 4.135691 4.173368 1.094524 1.759479 12 C 3.875553 3.324655 2.194667 1.554609 2.204038 13 H 4.902352 4.245899 2.512893 2.204038 2.353676 14 H 4.135690 3.337907 2.500097 2.197903 2.931861 15 C 5.449691 5.449691 3.939727 3.289809 2.870751 16 C 3.854234 3.299771 2.181770 2.965642 3.356323 17 C 3.299770 3.854233 3.491278 2.525509 2.757865 18 H 5.719823 5.719824 4.095518 2.974769 2.340071 19 H 4.129162 3.316651 2.479630 3.973499 4.423583 20 H 3.316649 4.129159 4.180780 3.478879 3.739966 21 H 6.414377 6.414377 4.816320 4.356491 3.831924 22 O 4.585331 5.183421 4.338062 2.947700 2.610019 23 O 5.183421 4.585331 2.806507 3.499824 3.493105 11 12 13 14 15 11 H 0.000000 12 C 2.197903 0.000000 13 H 2.931861 1.094869 0.000000 14 H 2.336788 1.094524 1.759479 0.000000 15 C 4.357216 3.289810 2.870753 4.357217 0.000000 16 C 3.963508 2.525509 2.757865 3.475134 2.314046 17 C 3.475135 2.965643 3.356324 3.963508 2.314045 18 H 3.943616 2.974771 2.340075 3.943618 1.102749 19 H 4.913345 3.478879 3.739966 4.312801 3.095732 20 H 4.312801 3.973499 4.423584 4.913344 3.095733 21 H 5.406994 4.356491 3.831925 5.406995 1.096986 22 O 3.946849 3.499827 3.493109 4.574774 1.412353 23 O 4.574771 2.947698 2.610016 3.946847 1.412353 16 17 18 19 20 16 C 0.000000 17 C 1.554628 0.000000 18 H 2.933492 2.933491 0.000000 19 H 1.094370 2.209929 3.879837 0.000000 20 H 2.209929 1.094370 3.879837 2.371076 0.000000 21 H 3.158278 3.158278 1.794864 3.708743 3.708745 22 O 2.366295 1.428098 2.073994 3.096202 2.038878 23 O 1.428098 2.366296 2.073994 2.038878 3.096204 21 22 23 21 H 0.000000 22 O 2.051920 0.000000 23 O 2.051920 2.289867 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797446 1.295714 -0.028382 2 6 0 2.018648 0.669763 -0.669535 3 6 0 2.018649 -0.669759 -0.669537 4 6 0 0.797447 -1.295714 -0.028386 5 1 0 0.821597 2.389287 -0.050947 6 1 0 2.823907 1.275753 -1.076531 7 1 0 2.823908 -1.275746 -1.076536 8 1 0 0.821599 -2.389286 -0.050955 9 6 0 0.701526 0.777302 1.433524 10 1 0 -0.207573 1.176834 1.894664 11 1 0 1.548348 1.168391 2.006171 12 6 0 0.701527 -0.777307 1.433521 13 1 0 -0.207572 -1.176842 1.894660 14 1 0 1.548350 -1.168397 2.006166 15 6 0 -2.290331 0.000000 0.307720 16 6 0 -0.428301 -0.777313 -0.825170 17 6 0 -0.428302 0.777315 -0.825167 18 1 0 -2.169740 -0.000001 1.403855 19 1 0 -0.402363 -1.185535 -1.840220 20 1 0 -0.402361 1.185541 -1.840216 21 1 0 -3.358840 -0.000001 0.059393 22 8 0 -1.685571 1.144933 -0.256314 23 8 0 -1.685569 -1.144933 -0.256314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115160 1.1809852 1.0821699 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08794 1.10655 1.11224 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62665 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46304 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82176 2.82568 2.86896 2.89867 2.92676 Alpha virt. eigenvalues -- 2.99073 3.15596 4.01868 4.17455 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 2 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 3 2PX -0.00003 -0.00005 0.00000 0.00008 0.00023 4 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 5 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 6 3S 0.00048 0.00012 -0.00126 0.00329 -0.00682 7 3PX 0.00015 0.00026 0.00031 -0.00184 0.00257 8 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 9 3PZ 0.00003 -0.00026 -0.00064 -0.00045 0.00021 10 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 11 4YY 0.00002 0.00002 0.00003 -0.00012 0.00023 12 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 13 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00006 14 4XZ -0.00002 0.00000 0.00004 -0.00006 0.00006 15 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 16 2 C 1S 0.00002 0.00002 -0.00003 -0.00009 0.00008 17 2S 0.00011 0.00009 -0.00009 -0.00022 0.00022 18 2PX -0.00003 -0.00002 0.00002 0.00007 -0.00009 19 2PY 0.00001 -0.00001 0.00005 0.00002 0.00004 20 2PZ 0.00001 0.00000 0.00002 -0.00002 0.00011 21 3S -0.00102 -0.00045 0.00015 0.00059 0.00006 22 3PX 0.00059 0.00025 -0.00033 -0.00023 0.00018 23 3PY 0.00029 -0.00006 -0.00029 0.00011 -0.00053 24 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 25 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 26 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00014 27 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00012 28 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 29 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 30 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 31 3 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 32 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 33 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 34 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 35 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 36 3S 0.00101 -0.00047 0.00015 0.00059 -0.00006 37 3PX -0.00059 0.00026 -0.00033 -0.00023 -0.00018 38 3PY 0.00029 0.00006 0.00029 -0.00011 -0.00053 39 3PZ 0.00019 -0.00004 0.00014 0.00008 0.00009 40 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 41 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 42 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 43 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 44 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 45 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 46 4 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 47 2S 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0.68124 48 2PX 0.68961 49 2PY 0.72281 50 2PZ 0.68573 51 3S 0.59377 52 3PX 0.22731 53 3PY 0.29307 54 3PZ 0.23823 55 4XX -0.00487 56 4YY 0.01098 57 4ZZ -0.00444 58 4XY 0.00600 59 4XZ 0.01053 60 4YZ 0.00589 61 5 H 1S 0.53498 62 2S 0.33522 63 6 H 1S 0.53036 64 2S 0.33891 65 7 H 1S 0.53036 66 2S 0.33891 67 8 H 1S 0.53498 68 2S 0.33522 69 9 C 1S 1.99223 70 2S 0.68035 71 2PX 0.72683 72 2PY 0.68418 73 2PZ 0.68604 74 3S 0.59557 75 3PX 0.33935 76 3PY 0.27163 77 3PZ 0.27918 78 4XX 0.00595 79 4YY -0.00232 80 4ZZ -0.00199 81 4XY 0.00707 82 4XZ 0.00963 83 4YZ 0.00715 84 10 H 1S 0.53027 85 2S 0.31902 86 11 H 1S 0.53167 87 2S 0.32674 88 12 C 1S 1.99223 89 2S 0.68035 90 2PX 0.72683 91 2PY 0.68418 92 2PZ 0.68604 93 3S 0.59557 94 3PX 0.33935 95 3PY 0.27163 96 3PZ 0.27918 97 4XX 0.00595 98 4YY -0.00232 99 4ZZ -0.00199 100 4XY 0.00707 101 4XZ 0.00963 102 4YZ 0.00715 103 13 H 1S 0.53027 104 2S 0.31902 105 14 H 1S 0.53167 106 2S 0.32674 107 15 C 1S 1.99196 108 2S 0.70804 109 2PX 0.72339 110 2PY 0.54087 111 2PZ 0.72454 112 3S 0.44539 113 3PX 0.23823 114 3PY 0.10383 115 3PZ 0.23921 116 4XX 0.01351 117 4YY 0.00486 118 4ZZ 0.01365 119 4XY 0.01898 120 4XZ 0.00675 121 4YZ 0.02047 122 16 C 1S 1.99264 123 2S 0.69815 124 2PX 0.60438 125 2PY 0.70706 126 2PZ 0.71233 127 3S 0.48228 128 3PX 0.13475 129 3PY 0.23681 130 3PZ 0.25907 131 4XX 0.00560 132 4YY -0.00070 133 4ZZ 0.00763 134 4XY 0.01050 135 4XZ 0.01486 136 4YZ 0.00797 137 17 C 1S 1.99264 138 2S 0.69815 139 2PX 0.60438 140 2PY 0.70706 141 2PZ 0.71233 142 3S 0.48228 143 3PX 0.13475 144 3PY 0.23681 145 3PZ 0.25907 146 4XX 0.00560 147 4YY -0.00070 148 4ZZ 0.00763 149 4XY 0.01050 150 4XZ 0.01486 151 4YZ 0.00797 152 18 H 1S 0.54351 153 2S 0.33701 154 19 H 1S 0.53953 155 2S 0.31925 156 20 H 1S 0.53953 157 2S 0.31925 158 21 H 1S 0.54159 159 2S 0.31470 160 22 O 1S 1.99233 161 2S 0.89295 162 2PX 0.89246 163 2PY 0.95955 164 2PZ 1.06570 165 3S 1.01998 166 3PX 0.48928 167 3PY 0.56353 168 3PZ 0.62282 169 4XX 0.00515 170 4YY -0.00267 171 4ZZ -0.00986 172 4XY 0.00757 173 4XZ 0.00338 174 4YZ 0.00547 175 23 O 1S 1.99233 176 2S 0.89295 177 2PX 0.89246 178 2PY 0.95955 179 2PZ 1.06570 180 3S 1.01998 181 3PX 0.48928 182 3PY 0.56353 183 3PZ 0.62282 184 4XX 0.00515 185 4YY -0.00267 186 4ZZ -0.00986 187 4XY 0.00757 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070546 0.345817 -0.051475 0.009582 0.370090 -0.041981 2 C 0.345817 4.978395 0.654522 -0.051475 -0.035311 0.366283 3 C -0.051475 0.654522 4.978395 0.345818 0.006776 -0.047069 4 C 0.009582 -0.051475 0.345818 5.070546 -0.000011 0.005506 5 H 0.370090 -0.035311 0.006776 -0.000011 0.610101 -0.005881 6 H -0.041981 0.366283 -0.047069 0.005506 -0.005881 0.592960 7 H 0.005506 -0.047069 0.366283 -0.041981 -0.000131 -0.006582 8 H -0.000011 0.006776 -0.035311 0.370090 0.000000 -0.000131 9 C 0.345633 -0.025714 -0.033367 -0.039856 -0.040577 0.003483 10 H -0.033509 0.005132 0.000880 0.001503 -0.001200 -0.000181 11 H -0.030500 -0.004798 0.002125 0.001613 -0.002393 0.000493 12 C -0.039856 -0.033367 -0.025714 0.345633 0.005162 -0.000176 13 H 0.001503 0.000880 0.005132 -0.033509 -0.000134 0.000019 14 H 0.001613 0.002125 -0.004798 -0.030500 -0.000145 -0.000003 15 C 0.001077 -0.000127 -0.000127 0.001077 -0.000360 0.000001 16 C -0.048200 -0.017402 -0.033693 0.347118 0.005516 0.000008 17 C 0.347118 -0.033693 -0.017402 -0.048200 -0.036973 0.002220 18 H 0.002674 -0.000110 -0.000110 0.002674 0.000073 0.000000 19 H 0.003266 0.001584 0.002431 -0.063394 -0.000168 0.000010 20 H -0.063394 0.002431 0.001584 0.003266 -0.004994 0.000333 21 H -0.000426 0.000015 0.000015 -0.000426 -0.000002 0.000000 22 O -0.045177 0.002474 0.000846 -0.001098 0.000839 -0.000051 23 O -0.001098 0.000846 0.002474 -0.045177 -0.000074 0.000003 7 8 9 10 11 12 1 C 0.005506 -0.000011 0.345633 -0.033509 -0.030500 -0.039856 2 C -0.047069 0.006776 -0.025714 0.005132 -0.004798 -0.033367 3 C 0.366283 -0.035311 -0.033367 0.000880 0.002125 -0.025714 4 C -0.041981 0.370090 -0.039856 0.001503 0.001613 0.345633 5 H -0.000131 0.000000 -0.040577 -0.001200 -0.002393 0.005162 6 H -0.006582 -0.000131 0.003483 -0.000181 0.000493 -0.000176 7 H 0.592960 -0.005881 -0.000176 0.000019 -0.000003 0.003483 8 H -0.005881 0.610101 0.005162 -0.000134 -0.000145 -0.040577 9 C -0.000176 0.005162 5.086297 0.362107 0.368588 0.357693 10 H 0.000019 -0.000134 0.362107 0.587261 -0.035696 -0.032808 11 H -0.000003 -0.000145 0.368588 -0.035696 0.591211 -0.030335 12 C 0.003483 -0.040577 0.357693 -0.032808 -0.030335 5.086297 13 H -0.000181 -0.001200 -0.032808 -0.009996 0.004162 0.362107 14 H 0.000493 -0.002393 -0.030335 0.004162 -0.010652 0.368588 15 C 0.000001 -0.000360 0.000602 -0.000480 0.000015 0.000602 16 C 0.002220 -0.036973 -0.024581 0.002526 0.000201 -0.025786 17 C 0.000008 0.005516 -0.025786 -0.009895 0.004510 -0.024581 18 H 0.000000 0.000073 -0.001133 0.000190 0.000022 -0.001133 19 H 0.000333 -0.004994 0.000110 -0.000040 0.000008 0.006121 20 H 0.000010 -0.000168 0.006121 0.000255 -0.000159 0.000110 21 H 0.000000 -0.000002 0.000148 0.000119 -0.000002 0.000148 22 O 0.000003 -0.000074 -0.001634 0.009463 0.000158 0.000883 23 O -0.000051 0.000839 0.000883 -0.000390 -0.000019 -0.001634 13 14 15 16 17 18 1 C 0.001503 0.001613 0.001077 -0.048200 0.347118 0.002674 2 C 0.000880 0.002125 -0.000127 -0.017402 -0.033693 -0.000110 3 C 0.005132 -0.004798 -0.000127 -0.033693 -0.017402 -0.000110 4 C -0.033509 -0.030500 0.001077 0.347118 -0.048200 0.002674 5 H -0.000134 -0.000145 -0.000360 0.005516 -0.036973 0.000073 6 H 0.000019 -0.000003 0.000001 0.000008 0.002220 0.000000 7 H -0.000181 0.000493 0.000001 0.002220 0.000008 0.000000 8 H -0.001200 -0.002393 -0.000360 -0.036973 0.005516 0.000073 9 C -0.032808 -0.030335 0.000602 -0.024581 -0.025786 -0.001133 10 H -0.009996 0.004162 -0.000480 0.002526 -0.009895 0.000190 11 H 0.004162 -0.010652 0.000015 0.000201 0.004510 0.000022 12 C 0.362107 0.368588 0.000602 -0.025786 -0.024581 -0.001133 13 H 0.587260 -0.035696 -0.000480 -0.009895 0.002526 0.000190 14 H -0.035696 0.591211 0.000015 0.004510 0.000201 0.000022 15 C -0.000480 0.000015 4.641953 -0.057770 -0.057770 0.352791 16 C -0.009895 0.004510 -0.057770 4.895960 0.330847 0.002013 17 C 0.002526 0.000201 -0.057770 0.330847 4.895960 0.002013 18 H 0.000190 0.000022 0.352791 0.002013 0.002013 0.701773 19 H 0.000255 -0.000159 0.005694 0.375348 -0.036499 -0.000608 20 H -0.000040 0.000008 0.005694 -0.036499 0.375348 -0.000608 21 H 0.000119 -0.000002 0.373221 0.002829 0.002829 -0.073484 22 O -0.000390 -0.000019 0.264207 -0.032037 0.227047 -0.053403 23 O 0.009463 0.000158 0.264207 0.227047 -0.032037 -0.053403 19 20 21 22 23 1 C 0.003266 -0.063394 -0.000426 -0.045177 -0.001098 2 C 0.001584 0.002431 0.000015 0.002474 0.000846 3 C 0.002431 0.001584 0.000015 0.000846 0.002474 4 C -0.063394 0.003266 -0.000426 -0.001098 -0.045177 5 H -0.000168 -0.004994 -0.000002 0.000839 -0.000074 6 H 0.000010 0.000333 0.000000 -0.000051 0.000003 7 H 0.000333 0.000010 0.000000 0.000003 -0.000051 8 H -0.004994 -0.000168 -0.000002 -0.000074 0.000839 9 C 0.000110 0.006121 0.000148 -0.001634 0.000883 10 H -0.000040 0.000255 0.000119 0.009463 -0.000390 11 H 0.000008 -0.000159 -0.000002 0.000158 -0.000019 12 C 0.006121 0.000110 0.000148 0.000883 -0.001634 13 H 0.000255 -0.000040 0.000119 -0.000390 0.009463 14 H -0.000159 0.000008 -0.000002 -0.000019 0.000158 15 C 0.005694 0.005694 0.373221 0.264207 0.264207 16 C 0.375348 -0.036499 0.002829 -0.032037 0.227047 17 C -0.036499 0.375348 0.002829 0.227047 -0.032037 18 H -0.000608 -0.000608 -0.073484 -0.053403 -0.053403 19 H 0.615013 -0.006016 0.000248 0.002697 -0.042461 20 H -0.006016 0.615013 0.000248 -0.042461 0.002697 21 H 0.000248 0.000248 0.617899 -0.033602 -0.033602 22 O 0.002697 -0.042461 -0.033602 8.257476 -0.048506 23 O -0.042461 0.002697 -0.033602 -0.048506 8.257476 Mulliken charges: 1 1 C -0.148797 2 C -0.118214 3 C -0.118214 4 C -0.148797 5 H 0.129801 6 H 0.130734 7 H 0.130734 8 H 0.129801 9 C -0.280858 10 H 0.150712 11 H 0.141595 12 C -0.280858 13 H 0.150712 14 H 0.141595 15 C 0.206318 16 C 0.126690 17 C 0.126690 18 H 0.119483 19 H 0.141224 20 H 0.141224 21 H 0.143707 22 O -0.507641 23 O -0.507641 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018997 2 C 0.012520 3 C 0.012520 4 C -0.018997 9 C 0.011448 12 C 0.011449 15 C 0.469509 16 C 0.267914 17 C 0.267915 22 O -0.507641 23 O -0.507641 Electronic spatial extent (au): = 1323.8377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3956 Y= 0.0000 Z= 0.1069 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4595 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= -2.2496 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4213 YY= -1.7996 ZZ= 1.3782 XY= 0.0000 XZ= -2.2496 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0233 YYY= 0.0000 ZZZ= -2.8509 XYY= 8.7965 XXY= 0.0000 XXZ= 1.5943 XZZ= -5.9708 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7026 YYYY= -446.1384 ZZZZ= -383.2103 XXXY= 0.0001 XXXZ= -18.3451 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7471 ZZZY= 0.0000 XXYY= -234.1636 XXZZ= -209.6011 YYZZ= -135.7999 XXYZ= 0.0000 YYXZ= -4.0965 ZZXY= 0.0000 N-N= 6.768650595791D+02 E-N=-2.518922343387D+03 KE= 4.960157388031D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025953 2 O -19.151826 29.025933 3 O -10.276278 15.888567 4 O -10.237983 15.886701 5 O -10.237800 15.895173 6 O -10.192159 15.895091 7 O -10.192130 15.885741 8 O -10.185320 15.874786 9 O -10.184478 15.888910 10 O -10.182570 15.882785 11 O -10.182388 15.889138 12 O -1.082179 2.272906 13 O -0.991858 2.736008 14 O -0.862673 1.369834 15 O -0.752367 1.586302 16 O -0.749561 1.504887 17 O -0.741182 1.507947 18 O -0.641570 1.710407 19 O -0.618470 1.581075 20 O -0.592238 1.505133 21 O -0.587800 1.480903 22 O -0.527941 1.019407 23 O -0.509544 1.090735 24 O -0.497700 1.537379 25 O -0.485262 1.473041 26 O -0.448348 1.147902 27 O -0.437965 1.530517 28 O -0.433316 1.390977 29 O -0.405295 1.380805 30 O -0.405044 1.341054 31 O -0.394953 1.177173 32 O -0.386048 1.201122 33 O -0.376010 1.489381 34 O -0.351925 1.595993 35 O -0.335969 2.232409 36 O -0.323677 1.652662 37 O -0.307107 1.458544 38 O -0.299961 1.564022 39 O -0.262197 2.081965 40 O -0.261260 1.597115 41 O -0.237734 1.751484 42 V 0.012001 1.420131 43 V 0.081308 0.928626 44 V 0.101526 1.057223 45 V 0.109085 0.991366 46 V 0.130884 1.875001 47 V 0.135917 1.155889 48 V 0.140622 1.546493 49 V 0.144995 1.066044 50 V 0.154699 1.194894 51 V 0.171915 1.351361 52 V 0.173280 1.563137 53 V 0.176102 1.276548 54 V 0.202035 1.723125 55 V 0.205304 1.205822 56 V 0.210668 1.601310 57 V 0.220242 1.666737 58 V 0.223650 1.690857 59 V 0.227628 1.186323 60 V 0.239907 1.564303 61 V 0.246740 1.897584 62 V 0.255221 1.660874 63 V 0.280589 1.671451 64 V 0.317100 2.495781 65 V 0.345306 1.893895 66 V 0.398420 2.188056 67 V 0.422392 2.115088 68 V 0.487670 1.683465 69 V 0.500291 1.874932 70 V 0.516240 1.797122 71 V 0.538634 1.935778 72 V 0.552037 2.649901 73 V 0.555048 2.022793 74 V 0.564199 2.301608 75 V 0.595792 2.315347 76 V 0.595977 2.435886 77 V 0.611270 2.342562 78 V 0.622506 2.207578 79 V 0.635243 2.521467 80 V 0.640670 2.283219 81 V 0.667166 2.358605 82 V 0.675205 2.460647 83 V 0.678650 2.701697 84 V 0.710875 2.371454 85 V 0.711420 2.257597 86 V 0.768235 2.206776 87 V 0.784681 2.153940 88 V 0.807886 2.693038 89 V 0.810953 2.249260 90 V 0.825026 2.395181 91 V 0.831579 2.609381 92 V 0.845349 2.784525 93 V 0.848273 2.792895 94 V 0.852545 2.492553 95 V 0.864612 2.688586 96 V 0.867537 2.607173 97 V 0.880280 2.586376 98 V 0.898998 2.533279 99 V 0.916034 2.689555 100 V 0.920731 2.403193 101 V 0.933700 2.518104 102 V 0.940886 2.862093 103 V 0.948589 2.797675 104 V 0.963654 2.540201 105 V 1.026814 2.600007 106 V 1.032061 2.802287 107 V 1.087935 2.312706 108 V 1.106555 2.872510 109 V 1.112237 3.112455 110 V 1.160043 2.386175 111 V 1.174795 2.557181 112 V 1.198249 2.562501 113 V 1.213515 2.288464 114 V 1.256041 2.482520 115 V 1.304695 2.609006 116 V 1.330206 2.550714 117 V 1.373047 2.938981 118 V 1.392209 2.868390 119 V 1.485247 2.626409 120 V 1.488909 2.678648 121 V 1.532446 2.725640 122 V 1.583310 2.743491 123 V 1.608990 2.758670 124 V 1.626645 2.900438 125 V 1.638736 2.834854 126 V 1.671437 2.897481 127 V 1.699201 2.985530 128 V 1.712289 3.009336 129 V 1.743279 2.988649 130 V 1.766138 3.038854 131 V 1.771463 3.106027 132 V 1.781177 3.047477 133 V 1.835456 3.347772 134 V 1.837237 3.057169 135 V 1.871272 3.326280 136 V 1.905990 3.274544 137 V 1.925468 3.387369 138 V 1.932740 3.290492 139 V 1.997073 3.525033 140 V 2.011354 3.877112 141 V 2.014799 3.693335 142 V 2.021779 3.390632 143 V 2.051478 3.637648 144 V 2.056793 3.502432 145 V 2.072629 3.515845 146 V 2.096431 3.527806 147 V 2.124972 3.542141 148 V 2.129598 3.629504 149 V 2.187374 3.452647 150 V 2.210560 3.741696 151 V 2.216171 3.874005 152 V 2.244078 3.806067 153 V 2.263052 3.674899 154 V 2.310623 3.759553 155 V 2.366546 3.767902 156 V 2.373208 3.814507 157 V 2.391222 3.785329 158 V 2.412339 3.733826 159 V 2.441151 4.009332 160 V 2.463035 3.895628 161 V 2.468376 3.929070 162 V 2.488341 3.944733 163 V 2.544563 3.988161 164 V 2.572870 4.036101 165 V 2.623859 4.313213 166 V 2.669987 4.162922 167 V 2.676459 4.200249 168 V 2.695469 4.183635 169 V 2.706655 4.236226 170 V 2.726967 4.238462 171 V 2.777132 4.474564 172 V 2.821758 4.340499 173 V 2.825684 4.374269 174 V 2.868958 4.647947 175 V 2.898675 4.626143 176 V 2.926765 4.663681 177 V 2.990728 4.591577 178 V 3.155962 5.126546 179 V 4.018677 10.853984 180 V 4.174555 10.154313 181 V 4.213949 10.609880 182 V 4.268068 10.215044 183 V 4.274130 10.388658 184 V 4.414551 10.638108 185 V 4.428029 10.558976 186 V 4.560055 10.554798 187 V 4.564673 10.637067 188 V 4.712798 11.132463 189 V 5.031565 12.107942 Total kinetic energy from orbitals= 4.960157388031D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d)|C9H12O2|AC4515|07- Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.7919208442,- 1.2957194713,-0.0258541088|C,-2.013855102,-0.6697886059,-0.6656301409| C,-2.0138647136,0.6697341347,-0.6656568991|C,-0.791939524,1.2957081107 ,-0.0259056634|H,-0.8160897491,-2.3892929604,-0.0483720103|H,-2.819571 7753,-1.275790633,-1.0717002252|H,-2.8195901294,1.2757083844,-1.071751 0895|H,-0.8161245305,2.3892803493,-0.0484666155|C,-0.6943428184,-0.777 2807339,1.4359316865|H,0.215283121,-1.1767982437,1.8960455923|H,-1.540 5106276,-1.1683651472,2.0095480132|C,-0.6943543788,0.7773286938,1.4359 008706|H,0.2152654519,1.1768778713,1.8959992233|H,-1.5405284257,1.1684 232686,2.0095010411|C,2.2962277467,0.0000218228,0.3067138207|C,0.43290 6304,0.7773011519,-0.8240721477|C,0.432917108,-0.7773263626,-0.8240420 963|H,2.1768829327,0.0000410656,1.4029852772|H,0.4058115498,1.18550546 23,-1.8390993559|H,0.4058259219,-1.1855705161,-1.8390533489|H,3.364453 9134,0.0000249263,0.0571729269|O,1.6908348541,-1.1449260437,-0.2566112 559|O,1.6908177152,1.1449404762,-0.2566524945||Version=EM64W-G09RevD.0 1|State=1-A|HF=-500.58488|RMSD=8.158e-009|RMSF=5.788e-005|Dipole=-0.54 90081,-0.0000034,0.0426753|Quadrupole=0.3170468,-1.3379266,1.0208798,0 .000044,1.6733062,0.0000518|PG=C01 [X(C9H12O2)]||@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 7 minutes 42.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 12:50:51 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\B3-Opt-products.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7919208442,-1.2957194713,-0.0258541088 C,0,-2.013855102,-0.6697886059,-0.6656301409 C,0,-2.0138647136,0.6697341347,-0.6656568991 C,0,-0.791939524,1.2957081107,-0.0259056634 H,0,-0.8160897491,-2.3892929604,-0.0483720103 H,0,-2.8195717753,-1.275790633,-1.0717002252 H,0,-2.8195901294,1.2757083844,-1.0717510895 H,0,-0.8161245305,2.3892803493,-0.0484666155 C,0,-0.6943428184,-0.7772807339,1.4359316865 H,0,0.215283121,-1.1767982437,1.8960455923 H,0,-1.5405106276,-1.1683651472,2.0095480132 C,0,-0.6943543788,0.7773286938,1.4359008706 H,0,0.2152654519,1.1768778713,1.8959992233 H,0,-1.5405284257,1.1684232686,2.0095010411 C,0,2.2962277467,0.0000218228,0.3067138207 C,0,0.432906304,0.7773011519,-0.8240721477 C,0,0.432917108,-0.7773263626,-0.8240420963 H,0,2.1768829327,0.0000410656,1.4029852772 H,0,0.4058115498,1.1855054623,-1.8390993559 H,0,0.4058259219,-1.1855705161,-1.8390533489 H,0,3.3644539134,0.0000249263,0.0571729269 O,0,1.6908348541,-1.1449260437,-0.2566112559 O,0,1.6908177152,1.1449404762,-0.2566524945 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0941 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5541 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5511 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3395 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0869 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5546 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0949 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0945 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.1027 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.097 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5546 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0944 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4281 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0944 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4281 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 112.7395 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 108.0652 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 106.3536 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 110.7442 calculate D2E/DX2 analytically ! ! A5 A(5,1,17) 109.9317 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 108.8416 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.4098 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 121.6977 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 123.8864 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.4098 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 123.8864 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 121.6977 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 112.7395 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 108.0652 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 106.3537 calculate D2E/DX2 analytically ! ! A16 A(8,4,12) 110.7442 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 109.9317 calculate D2E/DX2 analytically ! ! A18 A(12,4,16) 108.8416 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 109.0096 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 108.9788 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 109.4864 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9578 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.4023 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.9354 calculate D2E/DX2 analytically ! ! A25 A(4,12,9) 109.4864 calculate D2E/DX2 analytically ! ! A26 A(4,12,13) 109.0096 calculate D2E/DX2 analytically ! ! A27 A(4,12,14) 108.9788 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 111.4023 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.9354 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.9578 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 109.3617 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 110.4957 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 110.4957 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.0671 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.0671 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.3202 calculate D2E/DX2 analytically ! ! A37 A(4,16,17) 109.5241 calculate D2E/DX2 analytically ! ! A38 A(4,16,19) 109.4538 calculate D2E/DX2 analytically ! ! A39 A(4,16,23) 113.8943 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9021 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.917 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.1158 calculate D2E/DX2 analytically ! ! A43 A(1,17,16) 109.5241 calculate D2E/DX2 analytically ! ! A44 A(1,17,20) 109.4538 calculate D2E/DX2 analytically ! ! A45 A(1,17,22) 113.8944 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9021 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.917 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 107.1158 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 109.1093 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 109.1093 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -179.5029 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 1.3626 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 57.7679 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) -121.3666 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -58.9588 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,6) 121.9067 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -176.8887 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 66.7067 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -54.794 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) 59.1722 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) -57.2325 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,12) -178.7331 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,10) -61.7862 calculate D2E/DX2 analytically ! ! D14 D(17,1,9,11) -178.1909 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,12) 60.3085 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) 55.8744 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) -67.1495 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,22) 172.992 calculate D2E/DX2 analytically ! ! D19 D(5,1,17,16) 178.2125 calculate D2E/DX2 analytically ! ! D20 D(5,1,17,20) 55.1886 calculate D2E/DX2 analytically ! ! D21 D(5,1,17,22) -64.6699 calculate D2E/DX2 analytically ! ! D22 D(9,1,17,16) -60.3319 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,20) 176.6442 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,22) 56.7856 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) -179.1129 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,4) 179.1129 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) 179.5029 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) -57.7679 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,16) 58.9588 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,8) -1.3626 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,12) 121.3666 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,16) -121.9067 calculate D2E/DX2 analytically ! ! D35 D(3,4,12,9) 54.794 calculate D2E/DX2 analytically ! ! D36 D(3,4,12,13) 176.8887 calculate D2E/DX2 analytically ! ! D37 D(3,4,12,14) -66.7066 calculate D2E/DX2 analytically ! ! D38 D(8,4,12,9) 178.7331 calculate D2E/DX2 analytically ! ! D39 D(8,4,12,13) -59.1722 calculate D2E/DX2 analytically ! ! D40 D(8,4,12,14) 57.2325 calculate D2E/DX2 analytically ! ! D41 D(16,4,12,9) -60.3085 calculate D2E/DX2 analytically ! ! D42 D(16,4,12,13) 61.7862 calculate D2E/DX2 analytically ! ! D43 D(16,4,12,14) 178.1909 calculate D2E/DX2 analytically ! ! D44 D(3,4,16,17) -55.8743 calculate D2E/DX2 analytically ! ! D45 D(3,4,16,19) 67.1496 calculate D2E/DX2 analytically ! ! D46 D(3,4,16,23) -172.9918 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) -178.2124 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) -55.1886 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,23) 64.67 calculate D2E/DX2 analytically ! ! D50 D(12,4,16,17) 60.332 calculate D2E/DX2 analytically ! ! D51 D(12,4,16,19) -176.6441 calculate D2E/DX2 analytically ! ! D52 D(12,4,16,23) -56.7855 calculate D2E/DX2 analytically ! ! D53 D(1,9,12,4) 0.0 calculate D2E/DX2 analytically ! ! D54 D(1,9,12,13) -120.6503 calculate D2E/DX2 analytically ! ! D55 D(1,9,12,14) 120.3137 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,4) 120.6503 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -119.036 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,4) -120.3138 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 119.0359 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 102.0677 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -137.6886 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -19.0987 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -102.0678 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 137.6885 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 19.0986 calculate D2E/DX2 analytically ! ! D68 D(4,16,17,1) -0.0001 calculate D2E/DX2 analytically ! ! D69 D(4,16,17,20) 121.5615 calculate D2E/DX2 analytically ! ! D70 D(4,16,17,22) -122.6301 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,1) -121.5617 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0001 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 115.8082 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,1) 122.63 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -115.8085 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0001 calculate D2E/DX2 analytically ! ! D77 D(4,16,23,15) 108.3202 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -11.4352 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -130.5103 calculate D2E/DX2 analytically ! ! D80 D(1,17,22,15) -108.32 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 11.4354 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 130.5105 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791921 -1.295719 -0.025854 2 6 0 -2.013855 -0.669789 -0.665630 3 6 0 -2.013865 0.669734 -0.665657 4 6 0 -0.791940 1.295708 -0.025906 5 1 0 -0.816090 -2.389293 -0.048372 6 1 0 -2.819572 -1.275791 -1.071700 7 1 0 -2.819590 1.275708 -1.071751 8 1 0 -0.816125 2.389280 -0.048467 9 6 0 -0.694343 -0.777281 1.435932 10 1 0 0.215283 -1.176798 1.896046 11 1 0 -1.540511 -1.168365 2.009548 12 6 0 -0.694354 0.777329 1.435901 13 1 0 0.215265 1.176878 1.895999 14 1 0 -1.540528 1.168423 2.009501 15 6 0 2.296228 0.000022 0.306714 16 6 0 0.432906 0.777301 -0.824072 17 6 0 0.432917 -0.777326 -0.824042 18 1 0 2.176883 0.000041 1.402985 19 1 0 0.405812 1.185505 -1.839099 20 1 0 0.405826 -1.185571 -1.839053 21 1 0 3.364454 0.000025 0.057173 22 8 0 1.690835 -1.144926 -0.256611 23 8 0 1.690818 1.144940 -0.256652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514670 0.000000 3 C 2.401146 1.339523 0.000000 4 C 2.591428 2.401146 1.514670 0.000000 5 H 1.094072 2.184570 3.342656 3.685149 0.000000 6 H 2.281570 1.086881 2.144552 3.437671 2.510185 7 H 3.437671 2.144552 1.086881 2.281570 4.300413 8 H 3.685149 3.342656 2.184570 1.094072 4.778573 9 C 1.554065 2.483793 2.872571 2.538459 2.194667 10 H 2.173085 3.433409 3.865372 3.289632 2.512893 11 H 2.172434 2.762103 3.280152 3.282543 2.500097 12 C 2.538459 2.872571 2.483793 1.554065 3.499340 13 H 3.289633 3.865372 3.433409 2.173086 4.190686 14 H 3.282542 3.280151 2.762102 2.172433 4.173368 15 C 3.365443 4.468883 4.468883 3.365444 3.939725 16 C 2.536684 2.847071 2.454252 1.551149 3.491278 17 C 1.551149 2.454252 2.847071 2.536684 2.181770 18 H 3.540392 4.721242 4.721243 3.540394 4.095515 19 H 3.298318 3.267099 2.738215 2.175873 4.180781 20 H 2.175873 2.738213 3.267096 3.298316 2.479630 21 H 4.354457 5.467843 5.467843 4.354458 4.816319 22 O 2.498012 3.757363 4.145493 3.489139 2.806507 23 O 3.489137 4.145492 3.757363 2.498011 4.338061 6 7 8 9 10 6 H 0.000000 7 H 2.551499 0.000000 8 H 4.300413 2.510185 0.000000 9 C 3.324655 3.875553 3.499340 0.000000 10 H 4.245899 4.902353 4.190686 1.094869 0.000000 11 H 3.337908 4.135691 4.173368 1.094524 1.759479 12 C 3.875553 3.324655 2.194667 1.554609 2.204038 13 H 4.902352 4.245899 2.512893 2.204038 2.353676 14 H 4.135690 3.337907 2.500097 2.197903 2.931861 15 C 5.449691 5.449691 3.939727 3.289809 2.870751 16 C 3.854234 3.299771 2.181770 2.965642 3.356323 17 C 3.299770 3.854233 3.491278 2.525509 2.757865 18 H 5.719823 5.719824 4.095518 2.974769 2.340071 19 H 4.129162 3.316651 2.479630 3.973499 4.423583 20 H 3.316649 4.129159 4.180780 3.478879 3.739966 21 H 6.414377 6.414377 4.816320 4.356491 3.831924 22 O 4.585331 5.183421 4.338062 2.947700 2.610019 23 O 5.183421 4.585331 2.806507 3.499824 3.493105 11 12 13 14 15 11 H 0.000000 12 C 2.197903 0.000000 13 H 2.931861 1.094869 0.000000 14 H 2.336788 1.094524 1.759479 0.000000 15 C 4.357216 3.289810 2.870753 4.357217 0.000000 16 C 3.963508 2.525509 2.757865 3.475134 2.314046 17 C 3.475135 2.965643 3.356324 3.963508 2.314045 18 H 3.943616 2.974771 2.340075 3.943618 1.102749 19 H 4.913345 3.478879 3.739966 4.312801 3.095732 20 H 4.312801 3.973499 4.423584 4.913344 3.095733 21 H 5.406994 4.356491 3.831925 5.406995 1.096986 22 O 3.946849 3.499827 3.493109 4.574774 1.412353 23 O 4.574771 2.947698 2.610016 3.946847 1.412353 16 17 18 19 20 16 C 0.000000 17 C 1.554628 0.000000 18 H 2.933492 2.933491 0.000000 19 H 1.094370 2.209929 3.879837 0.000000 20 H 2.209929 1.094370 3.879837 2.371076 0.000000 21 H 3.158278 3.158278 1.794864 3.708743 3.708745 22 O 2.366295 1.428098 2.073994 3.096202 2.038878 23 O 1.428098 2.366296 2.073994 2.038878 3.096204 21 22 23 21 H 0.000000 22 O 2.051920 0.000000 23 O 2.051920 2.289867 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797446 1.295714 -0.028382 2 6 0 2.018648 0.669763 -0.669535 3 6 0 2.018649 -0.669759 -0.669537 4 6 0 0.797447 -1.295714 -0.028386 5 1 0 0.821597 2.389287 -0.050947 6 1 0 2.823907 1.275753 -1.076531 7 1 0 2.823908 -1.275746 -1.076536 8 1 0 0.821599 -2.389286 -0.050955 9 6 0 0.701526 0.777302 1.433524 10 1 0 -0.207573 1.176834 1.894664 11 1 0 1.548348 1.168391 2.006171 12 6 0 0.701527 -0.777307 1.433521 13 1 0 -0.207572 -1.176842 1.894660 14 1 0 1.548350 -1.168397 2.006166 15 6 0 -2.290331 0.000000 0.307720 16 6 0 -0.428301 -0.777313 -0.825170 17 6 0 -0.428302 0.777315 -0.825167 18 1 0 -2.169740 -0.000001 1.403855 19 1 0 -0.402363 -1.185535 -1.840220 20 1 0 -0.402361 1.185541 -1.840216 21 1 0 -3.358840 -0.000001 0.059393 22 8 0 -1.685571 1.144933 -0.256314 23 8 0 -1.685569 -1.144933 -0.256314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115160 1.1809852 1.0821699 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.506955130228 2.448544527312 -0.053633323839 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.506955130228 2.448544527312 -0.053633323839 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.506955130228 2.448544527312 -0.053633323839 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.506955130228 2.448544527312 -0.053633323839 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.814692564939 1.265669209904 -1.265237341126 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.814692564939 1.265669209904 -1.265237341126 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.814692564939 1.265669209904 -1.265237341126 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.814692564939 1.265669209904 -1.265237341126 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.814693562379 -1.265661919152 -1.265242368736 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 3.814693562379 -1.265661919152 -1.265242368736 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 3.814693562379 -1.265661919152 -1.265242368736 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.814693562379 -1.265661919152 -1.265242368736 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.506957221666 -2.448543897034 -0.053642650671 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.506957221666 -2.448543897034 -0.053642650671 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.506957221666 -2.448543897034 -0.053642650671 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.506957221666 -2.448543897034 -0.053642650671 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 1.552593312603 4.515097852232 -0.096275069400 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 1.552593312603 4.515097852232 -0.096275069400 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.336410973810 2.410822950251 -2.034349309769 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.336410973810 2.410822950251 -2.034349309769 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 5.336412961346 -2.410811422051 -2.034358689520 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 5.336412961346 -2.410811422051 -2.034358689520 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.552597805043 -4.515097010925 -0.096291397535 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.552597805043 -4.515097010925 -0.096291397535 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.325692661236 1.468888242784 2.708966930599 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 1.325692661236 1.468888242784 2.708966930599 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 1.325692661236 1.468888242784 2.708966930599 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.325692661236 1.468888242784 2.708966930599 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.392256752921 2.223894216570 3.580395843710 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.392256752921 2.223894216570 3.580395843710 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 2.925954119225 2.207939339711 3.791113202818 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 2.925954119225 2.207939339711 3.791113202818 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.325694585787 -1.468897819929 2.708961546035 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 1.325694585787 -1.468897819929 2.708961546035 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 1.325694585787 -1.468897819929 2.708961546035 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.325694585787 -1.468897819929 2.708961546035 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.392253523840 -2.223909047344 3.580388232000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -0.392253523840 -2.223909047344 3.580388232000 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.925957806607 -2.207950797772 3.791103876982 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.925957806607 -2.207950797772 3.791103876982 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.328098418884 -0.000000790132 0.581505700004 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.328098418884 -0.000000790132 0.581505700004 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.328098418884 -0.000000790132 0.581505700004 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.328098418884 -0.000000790132 0.581505700004 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -0.809372218913 -1.468908163606 -1.559344517735 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -0.809372218913 -1.468908163606 -1.559344517735 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -0.809372218913 -1.468908163606 -1.559344517735 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -0.809372218913 -1.468908163606 -1.559344517735 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -0.809372715368 1.468912078117 -1.559340580218 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -0.809372715368 1.468912078117 -1.559340580218 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -0.809372715368 1.468912078117 -1.559340580218 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -0.809372715368 1.468912078117 -1.559340580218 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.100214862691 -0.000001413171 2.652900840763 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.100214862691 -0.000001413171 2.652900840763 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.760355983655 -2.240337370987 -3.477511032930 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -0.760355983655 -2.240337370987 -3.477511032930 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.760352760990 2.240346869474 -3.477504704318 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.760352760990 2.240346869474 -3.477504704318 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.347288008395 -0.000001453812 0.112236505923 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.347288008395 -0.000001453812 0.112236505923 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.185267734448 2.163610207066 -0.484362998791 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.185267734448 2.163610207066 -0.484362998791 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.185267734448 2.163610207066 -0.484362998791 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.185267734448 2.163610207066 -0.484362998791 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.185264681122 -2.163610397286 -0.484363084285 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.185264681122 -2.163610397286 -0.484363084285 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.185264681122 -2.163610397286 -0.484363084285 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.185264681122 -2.163610397286 -0.484363084285 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8650595791 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 2\exo\B3-Opt-products.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879973 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.96D-13 5.55D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08794 1.10655 1.11224 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62665 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46304 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82176 2.82568 2.86896 2.89867 2.92676 Alpha virt. eigenvalues -- 2.99073 3.15596 4.01868 4.17455 4.21395 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 2 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 3 2PX -0.00003 -0.00005 0.00000 0.00008 0.00023 4 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 5 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 6 3S 0.00048 0.00012 -0.00126 0.00329 -0.00682 7 3PX 0.00015 0.00026 0.00031 -0.00184 0.00257 8 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 9 3PZ 0.00003 -0.00026 -0.00064 -0.00045 0.00021 10 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 11 4YY 0.00002 0.00002 0.00003 -0.00012 0.00023 12 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 13 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00006 14 4XZ -0.00002 0.00000 0.00004 -0.00006 0.00006 15 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 16 2 C 1S 0.00002 0.00002 -0.00003 -0.00009 0.00008 17 2S 0.00011 0.00009 -0.00009 -0.00022 0.00022 18 2PX -0.00003 -0.00002 0.00002 0.00007 -0.00009 19 2PY 0.00001 -0.00001 0.00005 0.00002 0.00004 20 2PZ 0.00001 0.00000 0.00002 -0.00002 0.00011 21 3S -0.00102 -0.00045 0.00015 0.00059 0.00006 22 3PX 0.00059 0.00025 -0.00033 -0.00023 0.00018 23 3PY 0.00029 -0.00006 -0.00029 0.00011 -0.00053 24 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 25 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 26 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00014 27 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00012 28 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 29 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 30 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 31 3 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 32 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 33 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 34 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 35 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 36 3S 0.00101 -0.00047 0.00015 0.00059 -0.00006 37 3PX -0.00059 0.00026 -0.00033 -0.00023 -0.00018 38 3PY 0.00029 0.00006 0.00029 -0.00011 -0.00053 39 3PZ 0.00019 -0.00004 0.00014 0.00008 0.00009 40 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 41 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 42 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 43 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 44 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 45 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 46 4 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 47 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 48 2PX 0.00003 -0.00005 0.00000 0.00008 -0.00023 49 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 50 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 51 3S -0.00048 0.00013 -0.00126 0.00328 0.00682 52 3PX -0.00014 0.00026 0.00031 -0.00184 -0.00257 53 3PY -0.00019 0.00002 -0.00080 0.00067 0.00225 54 3PZ -0.00003 -0.00026 -0.00064 -0.00045 -0.00021 55 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 56 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00023 57 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 58 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 59 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 60 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 61 5 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 62 2S 0.00004 0.00001 -0.00026 0.00016 -0.00019 63 6 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 64 2S -0.00017 -0.00004 0.00018 0.00000 0.00004 65 7 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 66 2S 0.00017 -0.00004 0.00018 0.00000 -0.00004 67 8 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 68 2S -0.00004 0.00001 -0.00026 0.00016 0.00019 69 9 C 1S 0.00001 -0.00001 -0.00005 -0.00010 0.00017 70 2S 0.00001 -0.00007 -0.00012 -0.00020 0.00046 71 2PX -0.00005 -0.00001 0.00010 0.00012 -0.00015 72 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 73 2PZ -0.00003 -0.00002 0.00000 0.00015 -0.00026 74 3S -0.00012 0.00038 0.00102 0.00002 -0.00081 75 3PX 0.00018 -0.00008 -0.00031 -0.00055 0.00164 76 3PY 0.00009 0.00003 0.00011 -0.00016 0.00106 77 3PZ 0.00022 -0.00005 -0.00051 -0.00019 0.00037 78 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 79 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 80 4ZZ 0.00001 -0.00002 0.00000 -0.00006 0.00016 81 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 82 4XZ 0.00003 0.00002 -0.00002 0.00005 -0.00005 83 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 84 10 H 1S 0.00007 0.00002 -0.00009 -0.00002 0.00019 85 2S -0.00010 -0.00017 -0.00016 -0.00039 0.00046 86 11 H 1S -0.00003 -0.00002 0.00000 0.00003 -0.00009 87 2S -0.00013 -0.00001 0.00017 0.00048 -0.00100 88 12 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 89 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 90 2PX 0.00005 -0.00001 0.00010 0.00012 0.00015 91 2PY 0.00000 -0.00003 -0.00004 -0.00004 0.00004 92 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 93 3S 0.00013 0.00038 0.00102 0.00002 0.00081 94 3PX -0.00018 -0.00007 -0.00031 -0.00055 -0.00164 95 3PY 0.00008 -0.00003 -0.00011 0.00016 0.00106 96 3PZ -0.00022 -0.00005 -0.00051 -0.00019 -0.00037 97 4XX -0.00003 -0.00002 -0.00008 -0.00006 -0.00011 98 4YY -0.00001 -0.00002 -0.00006 -0.00010 -0.00014 99 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 100 4XY -0.00001 0.00000 0.00004 -0.00002 -0.00008 101 4XZ -0.00003 0.00002 -0.00002 0.00005 0.00005 102 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 103 13 H 1S -0.00007 0.00002 -0.00009 -0.00002 -0.00019 104 2S 0.00009 -0.00017 -0.00016 -0.00039 -0.00046 105 14 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 106 2S 0.00013 -0.00001 0.00017 0.00048 0.00100 107 15 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 108 2S 0.00000 0.00040 0.04869 -0.00066 0.00000 109 2PX 0.00000 0.00018 0.00080 -0.00003 0.00000 110 2PY 0.00043 0.00000 0.00000 0.00000 0.00016 111 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 112 3S -0.00002 -0.00298 -0.01388 0.00267 0.00000 113 3PX 0.00000 -0.00054 -0.00080 0.00169 0.00000 114 3PY -0.00121 0.00001 0.00000 0.00000 0.00002 115 3PZ 0.00000 0.00067 -0.00020 -0.00042 0.00000 116 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 117 4YY 0.00000 0.00037 -0.00871 -0.00002 0.00000 118 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 119 4XY 0.00012 0.00000 0.00000 0.00000 0.00001 120 4XZ 0.00000 -0.00008 -0.00005 -0.00021 0.00000 121 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 122 16 C 1S -0.00001 0.00000 -0.00016 0.70220 0.70260 123 2S -0.00011 0.00018 -0.00039 0.03511 0.03656 124 2PX 0.00025 -0.00020 -0.00001 -0.00041 -0.00030 125 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00004 126 2PZ -0.00011 0.00008 -0.00001 0.00042 0.00051 127 3S 0.00168 -0.00126 0.00126 -0.01053 -0.02626 128 3PX -0.00127 0.00068 -0.00074 -0.00038 -0.00034 129 3PY -0.00024 0.00038 0.00050 0.00064 -0.00514 130 3PZ 0.00052 -0.00015 0.00090 -0.00151 -0.00481 131 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 132 4YY -0.00010 0.00001 -0.00007 -0.00643 -0.00582 133 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 134 4XY -0.00006 0.00007 -0.00003 0.00006 -0.00001 135 4XZ 0.00006 -0.00006 -0.00014 -0.00009 -0.00006 136 4YZ 0.00002 -0.00004 0.00001 0.00011 -0.00003 137 17 C 1S 0.00001 0.00000 -0.00016 0.70223 -0.70256 138 2S 0.00011 0.00018 -0.00039 0.03511 -0.03656 139 2PX -0.00025 -0.00020 -0.00001 -0.00041 0.00030 140 2PY 0.00009 0.00009 0.00015 -0.00009 -0.00004 141 2PZ 0.00011 0.00008 -0.00001 0.00042 -0.00051 142 3S -0.00169 -0.00124 0.00126 -0.01053 0.02626 143 3PX 0.00128 0.00066 -0.00074 -0.00038 0.00034 144 3PY -0.00024 -0.00038 -0.00050 -0.00064 -0.00514 145 3PZ -0.00052 -0.00014 0.00090 -0.00151 0.00480 146 4XX 0.00018 0.00011 0.00011 -0.00614 0.00587 147 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 148 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 149 4XY -0.00006 -0.00007 0.00003 -0.00006 -0.00001 150 4XZ -0.00007 -0.00005 -0.00014 -0.00009 0.00006 151 4YZ 0.00003 0.00004 -0.00001 -0.00011 -0.00003 152 18 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 153 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 154 19 H 1S -0.00007 0.00008 0.00005 -0.00019 0.00015 155 2S 0.00002 0.00009 0.00025 0.00147 0.00095 156 20 H 1S 0.00007 0.00008 0.00005 -0.00019 -0.00015 157 2S -0.00001 0.00009 0.00025 0.00147 -0.00095 158 21 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 159 2S 0.00000 0.00012 0.00230 0.00035 0.00000 160 22 O 1S 0.70679 0.69706 -0.00008 -0.00007 0.00019 161 2S 0.01827 0.01809 -0.00003 -0.00010 0.00066 162 2PX 0.00023 0.00022 0.00010 -0.00009 0.00006 163 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00002 164 2PZ 0.00003 0.00006 -0.00006 0.00005 0.00000 165 3S 0.00956 0.00928 0.00133 0.00109 -0.00555 166 3PX 0.00033 0.00020 -0.00062 0.00055 -0.00151 167 3PY -0.00023 -0.00038 0.00027 0.00042 0.00060 168 3PZ -0.00006 -0.00009 0.00032 -0.00027 0.00005 169 4XX -0.00590 -0.00579 -0.00018 -0.00036 0.00054 170 4YY -0.00588 -0.00587 -0.00050 -0.00005 0.00049 171 4ZZ -0.00588 -0.00578 0.00000 -0.00017 0.00042 172 4XY -0.00001 0.00000 -0.00016 0.00008 -0.00010 173 4XZ 0.00001 0.00004 0.00017 0.00022 -0.00029 174 4YZ 0.00002 0.00002 0.00022 -0.00002 0.00009 175 23 O 1S -0.69705 0.70679 -0.00008 -0.00007 -0.00019 176 2S -0.01801 0.01835 -0.00003 -0.00010 -0.00066 177 2PX -0.00023 0.00023 0.00010 -0.00009 -0.00006 178 2PY -0.00059 0.00057 -0.00002 0.00001 -0.00002 179 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 180 3S -0.00943 0.00941 0.00133 0.00109 0.00555 181 3PX -0.00033 0.00020 -0.00062 0.00055 0.00151 182 3PY -0.00022 0.00038 -0.00027 -0.00042 0.00060 183 3PZ 0.00006 -0.00009 0.00032 -0.00027 -0.00005 184 4XX 0.00582 -0.00587 -0.00018 -0.00036 -0.00054 185 4YY 0.00580 -0.00595 -0.00050 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184 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00006 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 187 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00072 172 4XY 0.00000 0.00151 173 4XZ 0.00000 0.00000 0.00049 174 4YZ 0.00000 0.00000 0.00000 0.00134 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07574 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04131 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04182 181 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 182 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00054 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00042 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.49703 177 2PX 0.00000 0.60698 178 2PY 0.00000 0.00000 0.66107 179 2PZ 0.00000 0.00000 0.00000 0.76272 180 3S 0.45745 0.00000 0.00000 0.00000 0.78378 181 3PX 0.00000 0.18549 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21354 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.25787 0.00000 184 4XX -0.00059 0.00000 0.00000 0.00000 -0.00171 185 4YY -0.00479 0.00000 0.00000 0.00000 -0.01358 186 4ZZ -0.00476 0.00000 0.00000 0.00000 -0.00710 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23648 182 3PY 0.00000 0.27751 183 3PZ 0.00000 0.00000 0.35383 184 4XX 0.00000 0.00000 0.00000 0.00107 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00280 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00072 187 4XY 0.00000 0.00151 188 4XZ 0.00000 0.00000 0.00049 189 4YZ 0.00000 0.00000 0.00000 0.00134 Gross orbital populations: 1 1 1 C 1S 1.99295 2 2S 0.68124 3 2PX 0.68961 4 2PY 0.72281 5 2PZ 0.68573 6 3S 0.59377 7 3PX 0.22731 8 3PY 0.29307 9 3PZ 0.23823 10 4XX -0.00487 11 4YY 0.01098 12 4ZZ -0.00444 13 4XY 0.00600 14 4XZ 0.01053 15 4YZ 0.00589 16 2 C 1S 1.99207 17 2S 0.70481 18 2PX 0.68837 19 2PY 0.76738 20 2PZ 0.60141 21 3S 0.52879 22 3PX 0.24977 23 3PY 0.19742 24 3PZ 0.37926 25 4XX 0.00056 26 4YY 0.00282 27 4ZZ -0.01856 28 4XY 0.01249 29 4XZ 0.00419 30 4YZ 0.00741 31 3 C 1S 1.99207 32 2S 0.70481 33 2PX 0.68837 34 2PY 0.76738 35 2PZ 0.60141 36 3S 0.52879 37 3PX 0.24977 38 3PY 0.19742 39 3PZ 0.37926 40 4XX 0.00056 41 4YY 0.00282 42 4ZZ -0.01856 43 4XY 0.01249 44 4XZ 0.00419 45 4YZ 0.00741 46 4 C 1S 1.99295 47 2S 0.68124 48 2PX 0.68961 49 2PY 0.72281 50 2PZ 0.68573 51 3S 0.59377 52 3PX 0.22731 53 3PY 0.29307 54 3PZ 0.23823 55 4XX -0.00487 56 4YY 0.01098 57 4ZZ -0.00444 58 4XY 0.00600 59 4XZ 0.01053 60 4YZ 0.00589 61 5 H 1S 0.53498 62 2S 0.33522 63 6 H 1S 0.53036 64 2S 0.33891 65 7 H 1S 0.53036 66 2S 0.33891 67 8 H 1S 0.53498 68 2S 0.33522 69 9 C 1S 1.99223 70 2S 0.68035 71 2PX 0.72683 72 2PY 0.68418 73 2PZ 0.68604 74 3S 0.59557 75 3PX 0.33935 76 3PY 0.27163 77 3PZ 0.27918 78 4XX 0.00595 79 4YY -0.00232 80 4ZZ -0.00199 81 4XY 0.00707 82 4XZ 0.00963 83 4YZ 0.00715 84 10 H 1S 0.53027 85 2S 0.31902 86 11 H 1S 0.53167 87 2S 0.32674 88 12 C 1S 1.99223 89 2S 0.68035 90 2PX 0.72683 91 2PY 0.68418 92 2PZ 0.68604 93 3S 0.59557 94 3PX 0.33935 95 3PY 0.27163 96 3PZ 0.27918 97 4XX 0.00595 98 4YY -0.00232 99 4ZZ -0.00199 100 4XY 0.00707 101 4XZ 0.00963 102 4YZ 0.00715 103 13 H 1S 0.53027 104 2S 0.31902 105 14 H 1S 0.53167 106 2S 0.32674 107 15 C 1S 1.99196 108 2S 0.70804 109 2PX 0.72339 110 2PY 0.54087 111 2PZ 0.72454 112 3S 0.44539 113 3PX 0.23823 114 3PY 0.10383 115 3PZ 0.23921 116 4XX 0.01351 117 4YY 0.00486 118 4ZZ 0.01365 119 4XY 0.01898 120 4XZ 0.00675 121 4YZ 0.02047 122 16 C 1S 1.99264 123 2S 0.69815 124 2PX 0.60438 125 2PY 0.70706 126 2PZ 0.71233 127 3S 0.48228 128 3PX 0.13475 129 3PY 0.23681 130 3PZ 0.25907 131 4XX 0.00560 132 4YY -0.00070 133 4ZZ 0.00763 134 4XY 0.01050 135 4XZ 0.01486 136 4YZ 0.00797 137 17 C 1S 1.99264 138 2S 0.69815 139 2PX 0.60438 140 2PY 0.70706 141 2PZ 0.71233 142 3S 0.48228 143 3PX 0.13475 144 3PY 0.23681 145 3PZ 0.25907 146 4XX 0.00560 147 4YY -0.00070 148 4ZZ 0.00763 149 4XY 0.01050 150 4XZ 0.01486 151 4YZ 0.00797 152 18 H 1S 0.54351 153 2S 0.33701 154 19 H 1S 0.53953 155 2S 0.31925 156 20 H 1S 0.53953 157 2S 0.31925 158 21 H 1S 0.54159 159 2S 0.31470 160 22 O 1S 1.99233 161 2S 0.89295 162 2PX 0.89246 163 2PY 0.95955 164 2PZ 1.06570 165 3S 1.01998 166 3PX 0.48928 167 3PY 0.56353 168 3PZ 0.62282 169 4XX 0.00515 170 4YY -0.00267 171 4ZZ -0.00986 172 4XY 0.00757 173 4XZ 0.00338 174 4YZ 0.00547 175 23 O 1S 1.99233 176 2S 0.89295 177 2PX 0.89246 178 2PY 0.95955 179 2PZ 1.06570 180 3S 1.01998 181 3PX 0.48928 182 3PY 0.56353 183 3PZ 0.62282 184 4XX 0.00515 185 4YY -0.00267 186 4ZZ -0.00986 187 4XY 0.00757 188 4XZ 0.00338 189 4YZ 0.00547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070547 0.345817 -0.051475 0.009582 0.370090 -0.041981 2 C 0.345817 4.978395 0.654522 -0.051475 -0.035311 0.366283 3 C -0.051475 0.654522 4.978395 0.345818 0.006776 -0.047069 4 C 0.009582 -0.051475 0.345818 5.070547 -0.000011 0.005506 5 H 0.370090 -0.035311 0.006776 -0.000011 0.610101 -0.005881 6 H -0.041981 0.366283 -0.047069 0.005506 -0.005881 0.592960 7 H 0.005506 -0.047069 0.366283 -0.041981 -0.000131 -0.006582 8 H -0.000011 0.006776 -0.035311 0.370090 0.000000 -0.000131 9 C 0.345633 -0.025714 -0.033367 -0.039856 -0.040577 0.003483 10 H -0.033509 0.005132 0.000880 0.001503 -0.001200 -0.000181 11 H -0.030500 -0.004798 0.002125 0.001613 -0.002393 0.000493 12 C -0.039856 -0.033367 -0.025714 0.345633 0.005162 -0.000176 13 H 0.001503 0.000880 0.005132 -0.033509 -0.000134 0.000019 14 H 0.001613 0.002125 -0.004798 -0.030500 -0.000145 -0.000003 15 C 0.001077 -0.000127 -0.000127 0.001077 -0.000360 0.000001 16 C -0.048200 -0.017402 -0.033693 0.347118 0.005516 0.000008 17 C 0.347118 -0.033693 -0.017402 -0.048200 -0.036973 0.002220 18 H 0.002674 -0.000110 -0.000110 0.002674 0.000073 0.000000 19 H 0.003266 0.001584 0.002431 -0.063394 -0.000168 0.000010 20 H -0.063394 0.002431 0.001584 0.003266 -0.004994 0.000333 21 H -0.000426 0.000015 0.000015 -0.000426 -0.000002 0.000000 22 O -0.045177 0.002474 0.000846 -0.001098 0.000839 -0.000051 23 O -0.001098 0.000846 0.002474 -0.045177 -0.000074 0.000003 7 8 9 10 11 12 1 C 0.005506 -0.000011 0.345633 -0.033509 -0.030500 -0.039856 2 C -0.047069 0.006776 -0.025714 0.005132 -0.004798 -0.033367 3 C 0.366283 -0.035311 -0.033367 0.000880 0.002125 -0.025714 4 C -0.041981 0.370090 -0.039856 0.001503 0.001613 0.345633 5 H -0.000131 0.000000 -0.040577 -0.001200 -0.002393 0.005162 6 H -0.006582 -0.000131 0.003483 -0.000181 0.000493 -0.000176 7 H 0.592960 -0.005881 -0.000176 0.000019 -0.000003 0.003483 8 H -0.005881 0.610101 0.005162 -0.000134 -0.000145 -0.040577 9 C -0.000176 0.005162 5.086298 0.362107 0.368588 0.357693 10 H 0.000019 -0.000134 0.362107 0.587260 -0.035696 -0.032808 11 H -0.000003 -0.000145 0.368588 -0.035696 0.591211 -0.030335 12 C 0.003483 -0.040577 0.357693 -0.032808 -0.030335 5.086298 13 H -0.000181 -0.001200 -0.032808 -0.009996 0.004162 0.362107 14 H 0.000493 -0.002393 -0.030335 0.004162 -0.010652 0.368588 15 C 0.000001 -0.000360 0.000602 -0.000480 0.000015 0.000602 16 C 0.002220 -0.036973 -0.024581 0.002526 0.000201 -0.025786 17 C 0.000008 0.005516 -0.025786 -0.009895 0.004510 -0.024581 18 H 0.000000 0.000073 -0.001133 0.000190 0.000022 -0.001133 19 H 0.000333 -0.004994 0.000110 -0.000040 0.000008 0.006121 20 H 0.000010 -0.000168 0.006121 0.000255 -0.000159 0.000110 21 H 0.000000 -0.000002 0.000148 0.000119 -0.000002 0.000148 22 O 0.000003 -0.000074 -0.001634 0.009463 0.000158 0.000883 23 O -0.000051 0.000839 0.000883 -0.000390 -0.000019 -0.001634 13 14 15 16 17 18 1 C 0.001503 0.001613 0.001077 -0.048200 0.347118 0.002674 2 C 0.000880 0.002125 -0.000127 -0.017402 -0.033693 -0.000110 3 C 0.005132 -0.004798 -0.000127 -0.033693 -0.017402 -0.000110 4 C -0.033509 -0.030500 0.001077 0.347118 -0.048200 0.002674 5 H -0.000134 -0.000145 -0.000360 0.005516 -0.036973 0.000073 6 H 0.000019 -0.000003 0.000001 0.000008 0.002220 0.000000 7 H -0.000181 0.000493 0.000001 0.002220 0.000008 0.000000 8 H -0.001200 -0.002393 -0.000360 -0.036973 0.005516 0.000073 9 C -0.032808 -0.030335 0.000602 -0.024581 -0.025786 -0.001133 10 H -0.009996 0.004162 -0.000480 0.002526 -0.009895 0.000190 11 H 0.004162 -0.010652 0.000015 0.000201 0.004510 0.000022 12 C 0.362107 0.368588 0.000602 -0.025786 -0.024581 -0.001133 13 H 0.587260 -0.035696 -0.000480 -0.009895 0.002526 0.000190 14 H -0.035696 0.591211 0.000015 0.004510 0.000201 0.000022 15 C -0.000480 0.000015 4.641953 -0.057770 -0.057770 0.352791 16 C -0.009895 0.004510 -0.057770 4.895960 0.330848 0.002013 17 C 0.002526 0.000201 -0.057770 0.330848 4.895960 0.002013 18 H 0.000190 0.000022 0.352791 0.002013 0.002013 0.701774 19 H 0.000255 -0.000159 0.005694 0.375348 -0.036499 -0.000608 20 H -0.000040 0.000008 0.005694 -0.036499 0.375348 -0.000608 21 H 0.000119 -0.000002 0.373221 0.002829 0.002829 -0.073484 22 O -0.000390 -0.000019 0.264207 -0.032037 0.227047 -0.053403 23 O 0.009463 0.000158 0.264207 0.227047 -0.032037 -0.053403 19 20 21 22 23 1 C 0.003266 -0.063394 -0.000426 -0.045177 -0.001098 2 C 0.001584 0.002431 0.000015 0.002474 0.000846 3 C 0.002431 0.001584 0.000015 0.000846 0.002474 4 C -0.063394 0.003266 -0.000426 -0.001098 -0.045177 5 H -0.000168 -0.004994 -0.000002 0.000839 -0.000074 6 H 0.000010 0.000333 0.000000 -0.000051 0.000003 7 H 0.000333 0.000010 0.000000 0.000003 -0.000051 8 H -0.004994 -0.000168 -0.000002 -0.000074 0.000839 9 C 0.000110 0.006121 0.000148 -0.001634 0.000883 10 H -0.000040 0.000255 0.000119 0.009463 -0.000390 11 H 0.000008 -0.000159 -0.000002 0.000158 -0.000019 12 C 0.006121 0.000110 0.000148 0.000883 -0.001634 13 H 0.000255 -0.000040 0.000119 -0.000390 0.009463 14 H -0.000159 0.000008 -0.000002 -0.000019 0.000158 15 C 0.005694 0.005694 0.373221 0.264207 0.264207 16 C 0.375348 -0.036499 0.002829 -0.032037 0.227047 17 C -0.036499 0.375348 0.002829 0.227047 -0.032037 18 H -0.000608 -0.000608 -0.073484 -0.053403 -0.053403 19 H 0.615013 -0.006016 0.000248 0.002697 -0.042461 20 H -0.006016 0.615013 0.000248 -0.042461 0.002697 21 H 0.000248 0.000248 0.617900 -0.033602 -0.033602 22 O 0.002697 -0.042461 -0.033602 8.257476 -0.048506 23 O -0.042461 0.002697 -0.033602 -0.048506 8.257476 Mulliken charges: 1 1 C -0.148798 2 C -0.118214 3 C -0.118214 4 C -0.148798 5 H 0.129801 6 H 0.130734 7 H 0.130734 8 H 0.129801 9 C -0.280859 10 H 0.150712 11 H 0.141595 12 C -0.280859 13 H 0.150712 14 H 0.141595 15 C 0.206319 16 C 0.126691 17 C 0.126691 18 H 0.119483 19 H 0.141224 20 H 0.141224 21 H 0.143707 22 O -0.507641 23 O -0.507641 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018997 2 C 0.012520 3 C 0.012520 4 C -0.018997 9 C 0.011448 12 C 0.011449 15 C 0.469509 16 C 0.267915 17 C 0.267915 22 O -0.507641 23 O -0.507641 APT charges: 1 1 C 0.045597 2 C -0.029106 3 C -0.029106 4 C 0.045598 5 H -0.046242 6 H 0.006839 7 H 0.006839 8 H -0.046242 9 C 0.072401 10 H -0.023014 11 H -0.039032 12 C 0.072401 13 H -0.023014 14 H -0.039032 15 C 0.841424 16 C 0.439909 17 C 0.439910 18 H -0.105722 19 H -0.066554 20 H -0.066554 21 H -0.075995 22 O -0.690652 23 O -0.690652 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000645 2 C -0.022268 3 C -0.022267 4 C -0.000644 9 C 0.010355 12 C 0.010355 15 C 0.659706 16 C 0.373355 17 C 0.373356 22 O -0.690652 23 O -0.690652 Electronic spatial extent (au): = 1323.8377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3956 Y= 0.0000 Z= 0.1069 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4595 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= -2.2496 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4213 YY= -1.7996 ZZ= 1.3782 XY= 0.0000 XZ= -2.2496 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0233 YYY= 0.0000 ZZZ= -2.8509 XYY= 8.7965 XXY= 0.0000 XXZ= 1.5943 XZZ= -5.9708 YZZ= 0.0000 YYZ= -2.2179 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7027 YYYY= -446.1384 ZZZZ= -383.2103 XXXY= 0.0001 XXXZ= -18.3451 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7471 ZZZY= 0.0000 XXYY= -234.1636 XXZZ= -209.6011 YYZZ= -135.7999 XXYZ= 0.0000 YYXZ= -4.0965 ZZXY= 0.0000 N-N= 6.768650595791D+02 E-N=-2.518922343122D+03 KE= 4.960157384105D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025953 2 O -19.151826 29.025933 3 O -10.276278 15.888567 4 O -10.237983 15.886701 5 O -10.237800 15.895173 6 O -10.192159 15.895091 7 O -10.192130 15.885741 8 O -10.185320 15.874786 9 O -10.184478 15.888910 10 O -10.182570 15.882785 11 O -10.182388 15.889138 12 O -1.082179 2.272906 13 O -0.991857 2.736008 14 O -0.862673 1.369834 15 O -0.752367 1.586302 16 O -0.749561 1.504887 17 O -0.741182 1.507948 18 O -0.641570 1.710407 19 O -0.618470 1.581074 20 O -0.592238 1.505133 21 O -0.587800 1.480904 22 O -0.527941 1.019407 23 O -0.509544 1.090735 24 O -0.497700 1.537379 25 O -0.485262 1.473042 26 O -0.448348 1.147902 27 O -0.437965 1.530517 28 O -0.433316 1.390977 29 O -0.405295 1.380805 30 O -0.405044 1.341053 31 O -0.394953 1.177173 32 O -0.386048 1.201122 33 O -0.376010 1.489381 34 O -0.351925 1.595993 35 O -0.335969 2.232407 36 O -0.323677 1.652664 37 O -0.307107 1.458544 38 O -0.299961 1.564023 39 O -0.262197 2.081966 40 O -0.261260 1.597115 41 O -0.237734 1.751484 42 V 0.012001 1.420131 43 V 0.081308 0.928625 44 V 0.101526 1.057223 45 V 0.109085 0.991366 46 V 0.130885 1.875000 47 V 0.135916 1.155887 48 V 0.140622 1.546494 49 V 0.144995 1.066045 50 V 0.154699 1.194895 51 V 0.171915 1.351362 52 V 0.173280 1.563136 53 V 0.176102 1.276548 54 V 0.202035 1.723122 55 V 0.205304 1.205821 56 V 0.210668 1.601312 57 V 0.220242 1.666737 58 V 0.223650 1.690858 59 V 0.227628 1.186323 60 V 0.239907 1.564302 61 V 0.246740 1.897585 62 V 0.255221 1.660875 63 V 0.280589 1.671451 64 V 0.317100 2.495780 65 V 0.345306 1.893895 66 V 0.398420 2.188057 67 V 0.422392 2.115088 68 V 0.487670 1.683465 69 V 0.500291 1.874932 70 V 0.516240 1.797122 71 V 0.538634 1.935778 72 V 0.552037 2.649901 73 V 0.555048 2.022793 74 V 0.564199 2.301608 75 V 0.595792 2.315348 76 V 0.595977 2.435887 77 V 0.611270 2.342563 78 V 0.622506 2.207578 79 V 0.635243 2.521466 80 V 0.640670 2.283218 81 V 0.667166 2.358605 82 V 0.675205 2.460647 83 V 0.678650 2.701697 84 V 0.710875 2.371453 85 V 0.711420 2.257596 86 V 0.768235 2.206775 87 V 0.784681 2.153940 88 V 0.807886 2.693038 89 V 0.810953 2.249259 90 V 0.825026 2.395182 91 V 0.831579 2.609380 92 V 0.845349 2.784523 93 V 0.848273 2.792897 94 V 0.852545 2.492553 95 V 0.864612 2.688586 96 V 0.867537 2.607173 97 V 0.880280 2.586376 98 V 0.898998 2.533279 99 V 0.916034 2.689554 100 V 0.920731 2.403193 101 V 0.933700 2.518104 102 V 0.940886 2.862094 103 V 0.948589 2.797675 104 V 0.963654 2.540201 105 V 1.026814 2.600007 106 V 1.032061 2.802287 107 V 1.087935 2.312706 108 V 1.106555 2.872510 109 V 1.112237 3.112455 110 V 1.160043 2.386175 111 V 1.174795 2.557181 112 V 1.198249 2.562501 113 V 1.213515 2.288464 114 V 1.256041 2.482520 115 V 1.304695 2.609006 116 V 1.330206 2.550714 117 V 1.373047 2.938981 118 V 1.392209 2.868390 119 V 1.485247 2.626409 120 V 1.488909 2.678648 121 V 1.532446 2.725640 122 V 1.583310 2.743491 123 V 1.608990 2.758669 124 V 1.626645 2.900438 125 V 1.638736 2.834854 126 V 1.671437 2.897481 127 V 1.699201 2.985530 128 V 1.712289 3.009336 129 V 1.743279 2.988649 130 V 1.766138 3.038855 131 V 1.771463 3.106027 132 V 1.781177 3.047477 133 V 1.835456 3.347772 134 V 1.837237 3.057169 135 V 1.871272 3.326280 136 V 1.905990 3.274544 137 V 1.925468 3.387369 138 V 1.932740 3.290492 139 V 1.997073 3.525030 140 V 2.011354 3.877114 141 V 2.014799 3.693335 142 V 2.021779 3.390631 143 V 2.051478 3.637648 144 V 2.056793 3.502432 145 V 2.072629 3.515845 146 V 2.096431 3.527806 147 V 2.124972 3.542141 148 V 2.129598 3.629504 149 V 2.187374 3.452647 150 V 2.210560 3.741696 151 V 2.216171 3.874005 152 V 2.244078 3.806067 153 V 2.263052 3.674900 154 V 2.310623 3.759553 155 V 2.366546 3.767903 156 V 2.373208 3.814507 157 V 2.391222 3.785330 158 V 2.412339 3.733826 159 V 2.441151 4.009332 160 V 2.463035 3.895629 161 V 2.468376 3.929068 162 V 2.488341 3.944733 163 V 2.544563 3.988162 164 V 2.572870 4.036101 165 V 2.623859 4.313213 166 V 2.669987 4.162922 167 V 2.676459 4.200249 168 V 2.695469 4.183635 169 V 2.706655 4.236226 170 V 2.726967 4.238462 171 V 2.777132 4.474564 172 V 2.821758 4.340499 173 V 2.825684 4.374269 174 V 2.868958 4.647947 175 V 2.898675 4.626143 176 V 2.926765 4.663681 177 V 2.990728 4.591577 178 V 3.155962 5.126546 179 V 4.018677 10.853984 180 V 4.174555 10.154313 181 V 4.213949 10.609880 182 V 4.268068 10.215044 183 V 4.274130 10.388658 184 V 4.414551 10.638108 185 V 4.428029 10.558976 186 V 4.560054 10.554797 187 V 4.564673 10.637067 188 V 4.712798 11.132463 189 V 5.031565 12.107942 Total kinetic energy from orbitals= 4.960157384105D+02 Exact polarizability: 96.227 0.000 87.399 -6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 -10.747 0.000 114.202 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.0957 -1.7195 -0.0010 -0.0005 -0.0001 6.7490 Low frequencies --- 109.2848 159.5240 236.6403 Diagonal vibrational polarizability: 12.0994329 3.4683686 9.7991721 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 109.2829 159.5220 236.6396 Red. masses -- 5.2671 2.3093 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0515 7.8249 4.4601 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 2 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 3 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 4 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 5 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 6 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 7 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 8 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 9 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 10 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 11 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 12 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 13 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 14 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 15 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 16 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 17 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 18 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 19 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 20 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 21 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 22 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 23 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 4 5 6 A A A Frequencies -- 250.3997 349.9547 366.8574 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3647 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 2 6 -0.01 0.03 -0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 3 6 0.01 0.03 0.03 0.08 0.00 0.13 0.03 0.17 0.01 4 6 0.00 0.01 -0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 5 1 -0.01 0.01 0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 6 1 -0.03 0.03 -0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 7 1 0.03 0.03 0.04 0.26 0.00 0.48 0.08 0.24 0.02 8 1 0.01 0.01 -0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 9 6 0.17 -0.01 0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 10 1 0.36 0.17 0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 11 1 0.39 -0.21 -0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 12 6 -0.17 -0.01 -0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 13 1 -0.36 0.17 -0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 14 1 -0.39 -0.21 0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 15 6 0.00 -0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 16 6 0.01 0.01 -0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 17 6 -0.01 0.01 0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 18 1 0.00 0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 19 1 -0.02 0.02 -0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 20 1 0.02 0.02 0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 21 1 0.00 -0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 22 8 -0.04 -0.02 -0.05 -0.07 0.00 0.00 0.21 0.03 0.08 23 8 0.04 -0.02 0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 7 8 9 A A A Frequencies -- 397.2789 489.1122 584.4447 Red. masses -- 4.5426 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9165 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.04 0.10 0.17 -0.02 0.00 -0.19 -0.09 0.02 2 6 0.14 0.02 0.21 0.20 0.00 -0.08 -0.09 -0.13 0.18 3 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 0.09 -0.13 -0.18 4 6 -0.10 0.04 -0.10 0.17 0.02 0.00 0.19 -0.09 -0.02 5 1 0.02 0.04 -0.05 0.22 -0.03 0.00 -0.09 -0.10 -0.12 6 1 0.26 -0.01 0.41 0.13 0.04 -0.16 -0.13 0.04 0.35 7 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 0.13 0.04 -0.35 8 1 -0.02 0.04 0.05 0.22 0.03 0.00 0.09 -0.10 0.12 9 6 0.03 0.16 0.09 -0.04 0.00 -0.01 -0.03 0.09 0.03 10 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 0.10 0.10 0.28 11 1 0.02 0.09 0.15 -0.23 0.03 0.24 0.14 0.10 -0.23 12 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 0.03 0.09 -0.03 13 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 -0.10 0.10 -0.28 14 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 -0.14 0.10 0.23 15 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 0.06 0.00 16 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 0.09 -0.03 0.00 17 6 0.09 -0.09 0.04 -0.02 0.00 0.11 -0.09 -0.03 0.00 18 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 0.02 0.00 19 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 0.10 -0.04 0.00 20 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 -0.10 -0.04 0.00 21 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 -0.04 0.00 22 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 -0.06 0.10 0.05 23 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 0.06 0.10 -0.05 10 11 12 A A A Frequencies -- 621.1116 638.8541 717.0258 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3721 4.0467 37.2620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.13 -0.03 -0.30 0.01 0.02 0.03 0.02 2 6 -0.16 -0.06 -0.14 0.14 -0.01 -0.07 0.04 0.00 0.12 3 6 0.16 -0.06 0.14 0.14 0.01 -0.07 0.04 0.00 0.12 4 6 0.02 -0.03 -0.13 -0.03 0.30 0.01 0.02 -0.03 0.02 5 1 -0.02 -0.03 -0.05 -0.10 -0.29 0.04 0.03 0.03 0.03 6 1 -0.31 0.02 -0.33 -0.03 0.19 -0.13 -0.30 -0.02 -0.60 7 1 0.31 0.02 0.33 -0.03 -0.19 -0.13 -0.30 0.02 -0.60 8 1 0.02 -0.03 0.05 -0.10 0.29 0.04 0.03 -0.03 0.03 9 6 -0.01 0.11 0.14 -0.01 -0.05 0.22 0.01 0.01 -0.05 10 1 -0.07 0.04 0.08 0.04 0.09 0.21 0.05 0.01 0.04 11 1 -0.07 0.09 0.24 0.07 0.07 0.04 0.06 -0.05 -0.09 12 6 0.01 0.11 -0.14 -0.01 0.05 0.22 0.01 -0.01 -0.05 13 1 0.07 0.04 -0.08 0.04 -0.09 0.21 0.05 -0.01 0.04 14 1 0.07 0.09 -0.24 0.07 -0.07 0.04 0.06 0.05 -0.09 15 6 0.00 0.05 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 16 6 -0.05 -0.05 -0.12 -0.10 0.05 -0.21 -0.02 -0.01 -0.06 17 6 0.05 -0.05 0.12 -0.10 -0.05 -0.21 -0.02 0.01 -0.06 18 1 0.00 0.04 0.00 -0.03 0.00 0.01 -0.04 0.00 0.02 19 1 -0.20 0.07 -0.17 -0.10 -0.19 -0.12 -0.05 -0.06 -0.04 20 1 0.20 0.07 0.17 -0.10 0.19 -0.12 -0.05 0.06 -0.04 21 1 0.00 0.11 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 22 8 0.04 -0.02 -0.02 0.02 0.00 0.03 -0.01 -0.01 0.01 23 8 -0.04 -0.02 0.02 0.02 0.00 0.03 -0.01 0.01 0.01 13 14 15 A A A Frequencies -- 744.0031 793.4599 797.3700 Red. masses -- 9.8962 5.1448 3.9113 Frc consts -- 3.2275 1.9084 1.4652 IR Inten -- 0.2186 5.1107 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.01 -0.08 0.11 -0.01 0.08 0.20 -0.02 2 6 0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 3 6 0.03 0.00 0.00 0.11 -0.10 -0.05 -0.03 -0.01 -0.03 4 6 0.04 -0.04 0.01 0.08 0.11 0.01 0.08 -0.20 -0.02 5 1 0.16 0.04 0.07 0.22 0.11 0.06 0.20 0.20 -0.04 6 1 0.02 -0.01 -0.04 -0.15 -0.03 0.06 0.16 -0.15 0.10 7 1 0.02 0.01 -0.04 0.15 -0.03 -0.06 0.16 0.15 0.10 8 1 0.16 -0.04 0.07 -0.22 0.11 -0.06 0.20 -0.20 -0.04 9 6 0.00 0.01 0.03 -0.06 -0.02 0.02 0.03 0.08 0.16 10 1 -0.01 0.02 0.01 0.07 -0.07 0.31 -0.07 -0.02 0.06 11 1 -0.02 0.00 0.06 0.09 -0.05 -0.19 -0.08 0.13 0.28 12 6 0.00 -0.01 0.03 0.06 -0.02 -0.02 0.03 -0.08 0.16 13 1 -0.01 -0.02 0.01 -0.07 -0.07 -0.31 -0.07 0.02 0.06 14 1 -0.02 0.00 0.06 -0.09 -0.05 0.19 -0.08 -0.13 0.28 15 6 0.18 0.00 -0.16 0.00 -0.04 0.00 -0.05 0.00 0.04 16 6 -0.12 -0.17 0.00 -0.02 0.20 0.14 -0.03 -0.11 -0.18 17 6 -0.12 0.17 0.00 0.02 0.20 -0.14 -0.03 0.11 -0.18 18 1 0.44 0.00 -0.23 0.00 0.03 0.00 -0.12 0.00 0.05 19 1 -0.03 -0.05 -0.05 0.00 0.16 0.18 -0.17 -0.25 -0.13 20 1 -0.03 0.05 -0.05 0.00 0.16 -0.18 -0.17 0.25 -0.13 21 1 0.16 0.00 0.02 0.00 0.27 0.00 -0.04 0.00 0.00 22 8 -0.05 0.48 0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.03 23 8 -0.05 -0.48 0.04 -0.18 -0.15 0.05 -0.02 0.06 0.03 16 17 18 A A A Frequencies -- 832.7669 835.2467 870.3140 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4253 4.5304 7.1574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.02 0.00 0.11 -0.03 -0.04 0.02 -0.10 2 6 0.06 0.01 -0.04 0.06 -0.03 -0.04 0.03 0.00 0.03 3 6 0.06 -0.01 -0.04 -0.06 -0.03 0.04 0.03 0.00 0.03 4 6 -0.02 -0.05 -0.02 0.00 0.11 0.03 -0.04 -0.02 -0.10 5 1 0.00 0.05 -0.07 -0.03 0.11 -0.13 -0.19 0.02 -0.38 6 1 0.07 0.01 -0.02 0.14 -0.20 -0.13 -0.07 -0.01 -0.19 7 1 0.07 -0.01 -0.02 -0.14 -0.20 0.13 -0.07 0.01 -0.19 8 1 0.00 -0.05 -0.07 0.03 0.11 0.13 -0.19 -0.02 -0.38 9 6 -0.10 0.05 0.04 -0.02 -0.01 0.18 0.03 0.13 0.08 10 1 0.19 0.34 0.34 -0.01 -0.16 0.32 -0.11 -0.03 -0.05 11 1 0.23 -0.28 -0.22 0.01 -0.16 0.23 -0.10 0.31 0.15 12 6 -0.10 -0.05 0.04 0.02 -0.01 -0.18 0.03 -0.13 0.08 13 1 0.19 -0.34 0.34 0.01 -0.16 -0.32 -0.11 0.03 -0.05 14 1 0.23 0.28 -0.22 -0.01 -0.16 -0.23 -0.10 -0.31 0.15 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 16 6 0.02 0.00 0.03 0.06 -0.06 0.09 -0.02 0.10 0.06 17 6 0.02 0.00 0.03 -0.06 -0.06 -0.09 -0.02 -0.10 0.06 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 -0.03 19 1 -0.01 0.08 0.00 0.15 -0.24 0.17 -0.01 0.28 -0.02 20 1 -0.01 -0.08 0.00 -0.15 -0.24 -0.17 -0.01 -0.28 -0.02 21 1 0.00 0.00 -0.01 0.00 -0.10 0.00 0.02 0.00 0.00 22 8 -0.01 0.00 0.00 -0.03 0.04 0.03 0.02 0.02 -0.01 23 8 -0.01 0.00 0.00 0.03 0.04 -0.03 0.02 -0.02 -0.01 19 20 21 A A A Frequencies -- 952.4239 962.5356 964.1256 Red. masses -- 2.2590 2.4479 1.3996 Frc consts -- 1.2074 1.3362 0.7665 IR Inten -- 14.9539 0.2371 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.02 -0.13 0.11 0.05 0.03 0.01 -0.01 2 6 0.07 -0.02 -0.08 0.14 0.04 -0.07 -0.09 0.00 -0.07 3 6 -0.07 -0.02 0.08 0.14 -0.04 -0.07 0.09 0.00 0.07 4 6 0.08 0.04 0.02 -0.13 -0.11 0.05 -0.03 0.01 0.01 5 1 -0.25 0.05 -0.02 -0.41 0.12 0.24 0.10 0.00 -0.05 6 1 0.35 -0.22 0.19 0.14 0.05 -0.10 0.20 0.08 0.62 7 1 -0.35 -0.22 -0.19 0.14 -0.05 -0.10 -0.20 0.08 -0.62 8 1 0.25 0.05 0.02 -0.41 -0.12 0.24 -0.10 0.00 0.05 9 6 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 0.04 -0.01 0.02 10 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 -0.03 -0.01 -0.12 11 1 0.04 0.00 -0.17 -0.09 0.07 0.04 -0.05 -0.02 0.15 12 6 0.05 -0.01 0.02 0.01 0.08 -0.01 -0.04 -0.01 -0.02 13 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 0.03 -0.01 0.12 14 1 -0.04 0.00 0.17 -0.09 -0.07 0.04 0.05 -0.02 -0.15 15 6 0.00 0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 16 6 0.01 0.00 -0.12 -0.02 -0.01 0.01 0.02 -0.01 0.02 17 6 -0.01 0.00 0.12 -0.02 0.01 0.01 -0.02 -0.01 -0.02 18 1 0.00 0.07 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 19 1 0.07 0.18 -0.19 -0.02 0.02 -0.01 0.04 -0.05 0.03 20 1 -0.07 0.18 0.19 -0.02 -0.02 -0.01 -0.04 -0.05 -0.03 21 1 0.00 0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 8 -0.01 -0.07 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 23 8 0.01 -0.07 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 987.5936 999.4915 1025.1733 Red. masses -- 2.7321 4.8962 4.5442 Frc consts -- 1.5700 2.8818 2.8139 IR Inten -- 37.0445 16.5766 10.8244 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 -0.05 0.03 -0.01 -0.01 -0.04 0.25 -0.01 2 6 -0.06 -0.02 0.11 0.02 -0.01 0.02 -0.09 -0.09 0.05 3 6 0.06 -0.02 -0.11 0.02 0.01 0.02 0.09 -0.09 -0.05 4 6 -0.05 0.08 0.05 0.03 0.01 -0.01 0.04 0.25 0.01 5 1 0.20 0.08 -0.12 0.29 -0.01 0.03 -0.11 0.25 -0.13 6 1 -0.29 0.11 -0.16 -0.04 0.04 -0.02 -0.07 -0.13 0.05 7 1 0.29 0.11 0.16 -0.04 -0.04 -0.02 0.07 -0.13 -0.05 8 1 -0.20 0.08 0.12 0.29 0.01 0.03 0.11 0.25 0.13 9 6 0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 10 1 -0.04 -0.06 -0.21 0.01 0.07 -0.01 0.02 -0.13 -0.04 11 1 -0.08 -0.07 0.23 0.00 -0.06 0.03 -0.01 -0.10 -0.08 12 6 -0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 13 1 0.04 -0.06 0.21 0.01 -0.07 -0.01 -0.02 -0.13 0.04 14 1 0.08 -0.07 -0.23 0.00 0.06 0.03 0.01 -0.10 0.08 15 6 0.00 0.21 0.00 0.25 0.00 -0.21 0.00 -0.14 0.00 16 6 0.09 -0.05 -0.05 -0.25 -0.09 0.12 -0.14 -0.08 -0.11 17 6 -0.09 -0.05 0.05 -0.25 0.09 0.12 0.14 -0.08 0.11 18 1 0.00 0.13 0.00 0.21 0.00 -0.20 0.00 -0.13 0.00 19 1 0.27 -0.01 -0.06 -0.33 -0.06 0.10 -0.30 -0.20 -0.07 20 1 -0.27 -0.01 0.06 -0.33 0.06 0.10 0.30 -0.20 0.07 21 1 0.00 0.30 0.00 0.26 0.00 -0.25 0.00 -0.31 0.00 22 8 -0.03 -0.08 0.02 0.05 -0.15 -0.01 -0.01 0.09 -0.01 23 8 0.03 -0.08 -0.02 0.05 0.15 -0.01 0.01 0.09 0.01 25 26 27 A A A Frequencies -- 1029.8098 1052.1463 1066.6792 Red. masses -- 2.4748 2.1470 3.1889 Frc consts -- 1.5463 1.4003 2.1378 IR Inten -- 8.0644 1.0818 11.8217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.07 -0.01 0.05 0.16 -0.10 0.00 -0.02 2 6 0.04 0.01 -0.03 0.00 -0.04 -0.03 0.04 -0.02 0.02 3 6 0.04 -0.01 -0.03 0.00 -0.04 0.03 -0.04 -0.02 -0.02 4 6 -0.08 0.05 0.07 0.01 0.05 -0.16 0.10 0.00 0.02 5 1 -0.04 -0.04 0.00 -0.02 0.06 0.54 -0.35 0.01 -0.01 6 1 -0.06 0.20 0.06 0.10 -0.18 -0.05 0.09 -0.17 -0.10 7 1 -0.06 -0.20 0.06 -0.10 -0.18 0.05 -0.09 -0.17 0.10 8 1 -0.04 0.04 0.00 0.02 0.06 -0.54 0.35 0.01 0.01 9 6 0.01 0.18 -0.06 0.02 0.02 -0.07 0.12 0.00 0.01 10 1 -0.03 0.15 -0.10 0.02 0.11 -0.14 -0.07 -0.08 -0.30 11 1 -0.01 0.36 -0.14 -0.01 0.12 -0.09 -0.12 0.06 0.33 12 6 0.01 -0.18 -0.06 -0.02 0.02 0.07 -0.12 0.00 -0.01 13 1 -0.03 -0.15 -0.10 -0.02 0.11 0.14 0.07 -0.08 0.30 14 1 -0.01 -0.36 -0.14 0.01 0.12 0.09 0.12 0.06 -0.33 15 6 0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 16 6 0.05 -0.10 0.01 0.07 -0.05 0.07 0.16 0.05 -0.07 17 6 0.05 0.10 0.01 -0.07 -0.05 -0.07 -0.16 0.05 0.07 18 1 -0.04 0.00 0.01 0.00 0.07 0.00 0.00 0.10 0.00 19 1 0.12 -0.41 0.13 0.09 -0.17 0.12 -0.02 0.05 -0.06 20 1 0.12 0.41 0.13 -0.09 -0.17 -0.12 0.02 0.05 0.06 21 1 0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 0.06 0.00 22 8 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.11 0.05 -0.07 23 8 -0.02 0.02 0.01 0.00 -0.01 -0.02 -0.11 0.05 0.07 28 29 30 A A A Frequencies -- 1092.5905 1117.5055 1138.1822 Red. masses -- 2.8446 2.7905 2.1699 Frc consts -- 2.0007 2.0532 1.6562 IR Inten -- 24.3540 12.6066 130.2278 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.16 0.09 0.01 0.01 -0.02 0.01 0.01 2 6 -0.01 0.01 -0.03 0.00 0.03 -0.01 0.02 0.01 -0.01 3 6 -0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 -0.01 -0.01 4 6 0.06 -0.03 0.16 -0.09 0.01 -0.01 -0.02 -0.01 0.01 5 1 -0.26 0.04 0.24 0.40 0.00 0.04 0.29 0.01 0.15 6 1 0.18 -0.17 0.05 -0.03 0.08 0.01 -0.13 0.27 0.08 7 1 0.18 0.17 0.05 0.03 0.08 -0.01 -0.13 -0.27 0.08 8 1 -0.26 -0.04 0.24 -0.40 0.00 -0.04 0.29 -0.01 0.15 9 6 0.02 0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 -0.01 10 1 0.04 0.34 -0.21 0.07 0.09 0.27 -0.01 -0.06 0.06 11 1 0.02 -0.11 0.08 0.10 -0.12 -0.27 -0.02 0.14 -0.07 12 6 0.02 -0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 -0.01 13 1 0.04 -0.34 -0.21 -0.07 0.09 -0.27 -0.01 0.06 0.06 14 1 0.02 0.11 0.08 -0.10 -0.12 0.27 -0.02 -0.14 -0.07 15 6 -0.02 0.00 -0.01 0.00 -0.10 0.00 -0.07 0.00 0.19 16 6 -0.11 0.13 -0.06 0.15 -0.04 -0.12 -0.08 -0.04 0.02 17 6 -0.11 -0.13 -0.06 -0.15 -0.04 0.12 -0.08 0.04 0.02 18 1 0.10 0.00 -0.03 0.00 0.11 0.00 -0.40 0.00 0.21 19 1 0.00 0.18 -0.08 0.13 -0.22 -0.04 -0.02 0.27 -0.11 20 1 0.00 -0.18 -0.08 -0.13 -0.22 0.04 -0.02 -0.27 -0.11 21 1 -0.03 0.00 0.07 0.00 0.04 0.00 0.04 0.00 -0.24 22 8 0.04 0.02 0.00 0.07 0.04 -0.05 0.09 0.03 -0.09 23 8 0.04 -0.02 0.00 -0.07 0.04 0.05 0.09 -0.03 -0.09 31 32 33 A A A Frequencies -- 1155.0904 1169.3510 1191.2053 Red. masses -- 1.2976 1.0813 2.0014 Frc consts -- 1.0201 0.8711 1.6732 IR Inten -- 26.5500 8.3613 111.0578 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 -0.01 -0.02 -0.02 0.02 0.01 0.02 2 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 3 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 4 6 0.01 -0.02 0.03 -0.01 0.02 -0.02 0.02 -0.01 0.02 5 1 0.24 0.02 0.02 0.15 -0.02 0.32 0.00 0.01 0.09 6 1 -0.22 0.43 0.14 0.16 -0.30 -0.08 -0.05 0.10 0.04 7 1 -0.22 -0.43 0.14 0.16 0.30 -0.08 -0.05 -0.10 0.04 8 1 0.24 -0.02 0.02 0.15 0.02 0.32 0.00 -0.01 0.09 9 6 0.00 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 10 1 -0.01 -0.11 0.08 -0.01 0.01 0.02 0.00 0.04 -0.04 11 1 0.00 0.05 -0.04 0.01 0.34 -0.25 0.01 0.04 -0.04 12 6 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 13 1 -0.01 0.11 0.08 -0.01 -0.01 0.02 0.00 -0.04 -0.04 14 1 0.00 -0.05 -0.04 0.01 -0.34 -0.25 0.01 -0.04 -0.04 15 6 -0.02 0.00 -0.09 -0.01 0.00 -0.03 0.21 0.00 0.04 16 6 0.02 0.04 -0.03 0.02 -0.01 0.00 0.05 0.05 -0.03 17 6 0.02 -0.04 -0.03 0.02 0.01 0.00 0.05 -0.05 -0.03 18 1 0.29 0.00 -0.12 0.09 0.00 -0.04 -0.49 0.00 0.13 19 1 -0.04 0.23 -0.11 -0.07 0.23 -0.10 -0.07 0.18 -0.08 20 1 -0.04 -0.23 -0.11 -0.07 -0.23 -0.10 -0.07 -0.18 -0.08 21 1 -0.11 0.00 0.26 -0.04 0.00 0.09 0.37 0.00 -0.62 22 8 -0.02 -0.01 0.04 -0.01 -0.01 0.01 -0.11 0.00 0.02 23 8 -0.02 0.01 0.04 -0.01 0.01 0.01 -0.11 0.00 0.02 34 35 36 A A A Frequencies -- 1208.3872 1219.2453 1268.6880 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9293 1.1212 IR Inten -- 3.3843 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.07 0.00 0.00 0.00 0.04 0.01 0.01 2 6 0.00 0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 3 6 0.00 -0.04 0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 4 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 5 1 -0.20 0.03 0.31 0.00 0.00 -0.04 -0.34 0.01 -0.06 6 1 -0.13 0.21 0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 7 1 -0.13 -0.21 0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 8 1 -0.20 -0.03 0.31 0.00 0.00 0.04 0.34 0.01 0.06 9 6 0.03 -0.03 0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 10 1 0.02 0.40 -0.34 0.00 0.00 0.01 0.04 0.40 -0.13 11 1 0.01 -0.02 0.05 -0.01 -0.01 0.01 0.04 -0.39 0.10 12 6 0.03 0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.01 13 1 0.02 -0.40 -0.34 0.00 0.00 -0.01 -0.04 0.40 0.13 14 1 0.01 0.02 0.05 0.01 -0.01 -0.01 -0.04 -0.39 -0.10 15 6 -0.02 0.00 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 16 6 0.02 -0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.03 17 6 0.02 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 18 1 0.06 0.00 -0.02 0.00 0.69 0.00 0.00 -0.01 0.00 19 1 -0.06 0.05 -0.02 -0.02 0.07 -0.03 0.05 0.15 -0.03 20 1 -0.06 -0.05 -0.02 0.02 0.07 0.03 -0.05 0.15 0.03 21 1 -0.03 0.00 0.05 0.00 -0.71 0.00 0.00 0.03 0.00 22 8 0.00 -0.01 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1289.1733 1303.4477 1326.1229 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0149 0.5970 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.02 0.02 0.00 0.11 0.08 0.01 -0.01 2 6 -0.03 0.03 0.00 0.01 0.02 -0.01 -0.02 -0.03 0.00 3 6 -0.03 -0.03 0.00 -0.01 0.02 0.01 0.02 -0.03 0.00 4 6 0.11 -0.02 -0.02 -0.02 0.00 -0.11 -0.08 0.01 0.01 5 1 -0.27 0.03 0.08 0.04 -0.02 -0.53 -0.33 0.02 0.14 6 1 -0.08 0.14 0.07 0.04 -0.04 -0.02 -0.11 0.13 0.05 7 1 -0.08 -0.14 0.07 -0.04 -0.04 0.02 0.11 0.13 -0.05 8 1 -0.27 -0.03 0.08 -0.04 -0.02 0.53 0.33 0.02 -0.14 9 6 -0.04 -0.02 0.01 0.01 0.02 -0.09 0.01 0.01 0.01 10 1 0.00 -0.10 0.15 0.02 -0.27 0.17 -0.01 -0.23 0.15 11 1 0.03 0.30 -0.31 -0.03 -0.10 0.05 0.00 0.21 -0.11 12 6 -0.04 0.02 0.01 -0.01 0.02 0.09 -0.01 0.01 -0.01 13 1 0.00 0.10 0.15 -0.02 -0.27 -0.17 0.01 -0.23 -0.15 14 1 0.03 -0.30 -0.31 0.03 -0.10 -0.05 0.00 0.21 0.11 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 16 6 -0.02 0.06 0.02 0.05 -0.02 0.06 -0.01 -0.03 0.02 17 6 -0.02 -0.06 0.02 -0.05 -0.02 -0.06 0.01 -0.03 -0.02 18 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 19 1 -0.19 -0.29 0.16 -0.11 0.23 -0.04 0.33 0.26 -0.09 20 1 -0.19 0.29 0.16 0.11 0.23 0.04 -0.33 0.26 0.09 21 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 22 8 0.01 0.02 -0.02 0.00 0.00 0.00 0.02 0.02 -0.02 23 8 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.02 0.02 40 41 42 A A A Frequencies -- 1338.2130 1348.1793 1372.8914 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7121 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 -0.09 0.05 0.01 2 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 3 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 4 6 0.05 0.01 0.01 0.04 -0.01 0.05 -0.09 -0.05 0.01 5 1 0.34 0.00 0.04 0.14 0.00 0.35 0.47 0.04 0.00 6 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 0.03 -0.03 -0.03 7 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 0.03 0.03 -0.03 8 1 -0.34 0.00 -0.04 -0.14 0.00 -0.35 0.47 -0.04 0.00 9 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 -0.05 0.02 10 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 0.19 -0.20 11 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 0.08 -0.06 12 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 0.05 0.02 13 1 0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 -0.19 -0.20 14 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 -0.08 -0.06 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 0.12 0.00 17 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 -0.12 0.00 18 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 19 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 -0.06 -0.34 0.19 20 1 -0.13 0.43 0.17 0.07 0.14 0.06 -0.06 0.34 0.19 21 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 -0.04 22 8 0.02 0.02 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 23 8 -0.02 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 43 44 45 A A A Frequencies -- 1379.6281 1394.4746 1397.2935 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2756 0.2829 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 -0.07 0.01 0.06 0.01 0.00 -0.08 2 6 0.00 0.01 0.00 0.07 -0.03 -0.04 -0.01 0.01 0.01 3 6 0.00 -0.01 0.00 -0.07 -0.03 0.04 -0.01 -0.01 0.01 4 6 0.02 -0.03 0.02 0.07 0.01 -0.06 0.01 0.00 -0.08 5 1 -0.03 0.03 -0.21 0.12 0.00 -0.19 0.08 0.01 0.43 6 1 0.00 0.02 0.00 -0.10 0.26 0.05 -0.02 0.02 0.00 7 1 0.00 -0.02 0.00 0.10 0.26 -0.05 -0.02 -0.02 0.00 8 1 -0.03 -0.03 -0.21 -0.12 0.00 0.19 0.08 -0.01 0.43 9 6 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 0.06 -0.01 10 1 0.01 0.13 -0.10 0.01 0.10 -0.10 0.01 -0.14 0.19 11 1 0.02 0.20 -0.21 -0.02 -0.08 0.07 -0.03 -0.11 0.15 12 6 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 -0.06 -0.01 13 1 0.01 -0.13 -0.10 -0.01 0.10 0.10 0.01 0.14 0.19 14 1 0.02 -0.20 -0.21 0.02 -0.08 -0.07 -0.03 0.11 0.15 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.06 -0.02 -0.01 -0.06 0.02 -0.02 -0.03 0.05 0.00 17 6 -0.06 0.02 -0.01 0.06 0.02 0.02 -0.03 -0.05 0.00 18 1 0.00 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.00 19 1 0.57 0.06 -0.04 0.51 -0.13 0.05 0.42 -0.14 0.09 20 1 0.57 -0.06 -0.04 -0.51 -0.13 -0.05 0.42 0.14 0.09 21 1 0.02 0.00 -0.03 0.00 -0.20 0.00 0.02 0.00 -0.04 22 8 -0.01 -0.02 0.02 0.02 0.01 -0.03 -0.01 0.00 0.01 23 8 -0.01 0.02 0.02 -0.02 0.01 0.03 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1410.5449 1458.1025 1523.1319 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2595 1.1215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 2 6 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 5 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 0.01 -0.01 6 1 -0.20 0.42 0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 7 1 0.20 0.42 -0.11 0.01 0.02 0.00 0.01 0.01 0.00 8 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 0.01 0.01 9 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 10 1 0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 -0.27 -0.32 11 1 0.01 0.16 -0.11 0.00 -0.01 0.01 0.32 -0.24 -0.28 12 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 13 1 -0.01 0.16 0.11 0.00 -0.01 0.00 0.29 -0.27 0.32 14 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 -0.32 -0.24 0.28 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 17 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 19 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 -0.01 0.00 0.00 20 1 0.35 0.20 0.07 -0.18 0.08 0.03 0.01 0.00 0.00 21 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9178 1590.5974 1688.6056 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4805 4.9338 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 3 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 5 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 8 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 -0.13 9 6 0.00 -0.04 -0.05 0.00 0.01 0.01 0.00 0.01 -0.01 10 1 0.29 0.26 0.31 -0.05 -0.05 -0.04 0.04 0.01 0.06 11 1 -0.32 0.24 0.27 0.05 -0.03 -0.04 -0.04 0.00 0.05 12 6 0.00 0.04 -0.05 0.00 -0.01 0.01 0.00 -0.01 -0.01 13 1 0.29 -0.26 0.31 -0.05 0.05 -0.04 0.04 -0.01 0.06 14 1 -0.32 -0.24 0.27 0.05 0.03 -0.04 -0.04 0.00 0.05 15 6 -0.01 0.00 0.01 -0.07 0.00 0.05 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 17 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 18 1 0.11 0.00 -0.02 0.70 0.00 -0.07 0.00 0.00 0.00 19 1 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.03 0.00 20 1 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.03 0.00 21 1 0.02 0.00 -0.11 0.13 0.00 -0.67 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3849 3066.3923 3068.2192 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8763 6.0786 IR Inten -- 101.8286 16.5062 90.0782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.40 -0.16 -0.19 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.40 -0.17 -0.26 0.02 0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 -0.40 -0.16 0.19 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.40 -0.17 0.26 0.02 -0.01 0.01 15 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 0.17 19 1 0.00 0.01 0.01 0.00 -0.03 -0.07 0.00 -0.04 -0.10 20 1 0.00 -0.01 0.01 0.00 -0.03 0.07 0.00 0.04 -0.10 21 1 -0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 0.24 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.4801 3076.0742 3087.0828 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0511 5.9232 6.1027 IR Inten -- 1.7481 33.6930 75.0538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 5 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 9 6 0.00 0.00 0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 10 1 0.06 -0.02 -0.03 0.40 -0.16 -0.19 -0.07 0.03 0.04 11 1 -0.06 -0.03 -0.04 -0.38 -0.16 -0.24 0.09 0.04 0.06 12 6 0.00 0.00 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 13 1 -0.06 -0.02 0.03 0.40 0.16 -0.19 -0.07 -0.03 0.04 14 1 0.06 -0.03 0.04 -0.38 0.16 -0.24 0.09 -0.04 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 17 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 19 1 -0.01 0.26 0.64 0.00 0.02 0.04 -0.01 0.24 0.57 20 1 0.01 0.26 -0.64 0.00 -0.02 0.04 -0.01 -0.24 0.57 21 1 0.00 0.00 0.00 0.05 0.00 0.01 0.14 0.00 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3095.8728 3099.6183 3100.3838 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2320 0.1992 5.4647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 5 1 0.02 0.68 -0.01 0.00 0.03 0.00 0.02 0.61 -0.01 6 1 -0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 -0.03 0.02 7 1 0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.03 0.02 8 1 -0.02 0.68 0.01 0.00 0.03 0.00 0.02 -0.61 -0.01 9 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.01 10 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 -0.11 0.04 0.05 11 1 0.05 0.02 0.03 0.37 0.17 0.26 0.09 0.04 0.06 12 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 0.01 -0.01 13 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 -0.11 -0.04 0.05 14 1 -0.05 0.02 -0.03 -0.37 0.17 -0.26 0.09 -0.04 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 -0.12 -0.29 20 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 0.12 -0.29 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0326 3183.2215 3205.5120 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4647 8.3747 31.6066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.04 0.02 3 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.05 0.04 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 6 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.40 -0.26 7 1 0.00 0.00 0.00 -0.52 0.39 0.26 0.52 -0.40 -0.26 8 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 9 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 20 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 21 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.204501528.165761667.70594 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01152 1.18099 1.08217 Zero-point vibrational energy 525833.3 (Joules/Mol) 125.67718 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.23 229.52 340.47 360.27 503.51 (Kelvin) 527.83 571.59 703.72 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.32 1384.87 1387.16 1420.93 1438.04 1474.99 1481.66 1513.80 1534.71 1571.99 1607.84 1637.59 1661.92 1682.43 1713.88 1738.60 1754.22 1825.36 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.97 2006.34 2010.39 2029.46 2097.88 2191.44 2217.03 2288.51 2429.52 4290.98 4411.85 4414.48 4422.05 4425.78 4441.62 4454.26 4459.65 4460.76 4487.59 4579.94 4612.01 Zero-point correction= 0.200279 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384601 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.725 33.758 87.788 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.605 Vibration 1 0.606 1.942 3.282 Vibration 2 0.621 1.892 2.555 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.849208D-77 -77.070986 -177.462503 Total V=0 0.112439D+16 15.050917 34.656016 Vib (Bot) 0.212813D-90 -90.672002 -208.780001 Vib (Bot) 1 0.187443D+01 0.272868 0.628303 Vib (Bot) 2 0.126751D+01 0.102950 0.237052 Vib (Bot) 3 0.829867D+00 -0.080992 -0.186490 Vib (Bot) 4 0.779293D+00 -0.108299 -0.249368 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640127 Vib (Bot) 6 0.497328D+00 -0.303357 -0.698505 Vib (Bot) 7 0.449535D+00 -0.347237 -0.799542 Vib (Bot) 8 0.339256D+00 -0.469472 -1.081000 Vib (Bot) 9 0.259568D+00 -0.585748 -1.348736 Vib (V=0) 0.281774D+02 1.449900 3.338519 Vib (V=0) 1 0.243997D+01 0.387384 0.891985 Vib (V=0) 2 0.186256D+01 0.270111 0.621953 Vib (V=0) 3 0.146885D+01 0.166979 0.384483 Vib (V=0) 4 0.142590D+01 0.154090 0.354806 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120522D+01 0.081066 0.186662 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043060 0.099149 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541299D+06 5.733437 13.201727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071075 0.000033101 -0.000026068 2 6 0.000069259 -0.000045224 0.000038123 3 6 0.000069276 0.000045229 0.000038119 4 6 -0.000071170 -0.000033129 -0.000025991 5 1 0.000000210 0.000013312 0.000003583 6 1 0.000000707 -0.000009012 -0.000004438 7 1 0.000000708 0.000009009 -0.000004440 8 1 0.000000228 -0.000013310 0.000003565 9 6 -0.000002872 0.000059251 0.000021460 10 1 -0.000043321 -0.000008746 -0.000009771 11 1 0.000010294 -0.000010800 0.000020323 12 6 -0.000002891 -0.000059248 0.000021396 13 1 -0.000043311 0.000008764 -0.000009756 14 1 0.000010306 0.000010800 0.000020344 15 6 0.000227138 0.000000032 0.000209040 16 6 0.000051720 0.000088265 -0.000019200 17 6 0.000051627 -0.000088252 -0.000019238 18 1 -0.000060016 -0.000000024 -0.000116293 19 1 0.000019526 -0.000013516 0.000027864 20 1 0.000019554 0.000013550 0.000027844 21 1 -0.000094235 0.000000023 -0.000026026 22 8 -0.000070846 -0.000089658 -0.000085161 23 8 -0.000070819 0.000089582 -0.000085279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227138 RMS 0.000057873 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109900 RMS 0.000024795 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00346 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09873 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31824 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39405 0.53351 Angle between quadratic step and forces= 72.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056011 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R2 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R3 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R4 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R5 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R6 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R7 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R8 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R11 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R12 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R13 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R14 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R15 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R16 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R17 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R18 2.07300 -0.00009 0.00000 -0.00038 -0.00038 2.07262 R19 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R20 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R21 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R22 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R23 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R24 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R25 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 A1 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A2 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A3 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A4 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A5 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A6 1.89964 0.00004 0.00000 0.00030 0.00030 1.89995 A7 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A8 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A9 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A10 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A11 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A12 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A13 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A14 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A15 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A16 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A17 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A18 1.89964 0.00004 0.00000 0.00030 0.00030 1.89995 A19 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A20 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A21 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A22 1.86677 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A23 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A24 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A25 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A26 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A27 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A28 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A29 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A30 1.86677 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A31 1.90872 0.00006 0.00000 0.00086 0.00086 1.90958 A32 1.92851 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A33 1.92851 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A34 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A35 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A36 1.89054 0.00000 0.00000 -0.00027 -0.00027 1.89027 A37 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A38 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A39 1.98783 0.00001 0.00000 0.00042 0.00042 1.98825 A40 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A41 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A42 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A43 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A44 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A45 1.98783 0.00001 0.00000 0.00042 0.00042 1.98825 A46 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A47 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A48 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A49 1.90432 -0.00002 0.00000 -0.00031 -0.00031 1.90401 A50 1.90432 -0.00002 0.00000 -0.00031 -0.00031 1.90401 D1 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D2 0.02378 0.00000 0.00000 -0.00031 -0.00031 0.02348 D3 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D4 -2.11825 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D5 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D6 2.12767 -0.00002 0.00000 -0.00043 -0.00043 2.12724 D7 -3.08729 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D8 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D9 -0.95633 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D10 1.03275 0.00000 0.00000 -0.00019 -0.00019 1.03256 D11 -0.99889 0.00001 0.00000 0.00019 0.00019 -0.99870 D12 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D13 -1.07837 -0.00001 0.00000 -0.00024 -0.00024 -1.07862 D14 -3.11002 0.00001 0.00000 0.00014 0.00014 -3.10988 D15 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D16 0.97519 0.00000 0.00000 0.00015 0.00015 0.97534 D17 -1.17198 0.00001 0.00000 0.00031 0.00031 -1.17167 D18 3.01928 0.00002 0.00000 0.00031 0.00031 3.01958 D19 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D20 0.96322 0.00000 0.00000 0.00024 0.00024 0.96346 D21 -1.12870 0.00001 0.00000 0.00024 0.00024 -1.12847 D22 -1.05299 0.00001 0.00000 0.00010 0.00010 -1.05290 D23 3.08302 0.00001 0.00000 0.00025 0.00025 3.08327 D24 0.99110 0.00002 0.00000 0.00025 0.00025 0.99134 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D27 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.13292 0.00000 0.00000 0.00013 0.00013 3.13305 D30 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D31 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D32 -0.02378 0.00000 0.00000 0.00030 0.00030 -0.02348 D33 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D34 -2.12767 0.00002 0.00000 0.00043 0.00043 -2.12724 D35 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D36 3.08729 0.00001 0.00000 0.00025 0.00025 3.08754 D37 -1.16425 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D38 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D39 -1.03275 0.00000 0.00000 0.00019 0.00019 -1.03256 D40 0.99890 -0.00001 0.00000 -0.00019 -0.00019 0.99870 D41 -1.05258 -0.00001 0.00000 0.00001 0.00001 -1.05257 D42 1.07837 0.00001 0.00000 0.00024 0.00024 1.07862 D43 3.11002 -0.00001 0.00000 -0.00014 -0.00014 3.10988 D44 -0.97519 0.00000 0.00000 -0.00015 -0.00015 -0.97534 D45 1.17198 -0.00001 0.00000 -0.00031 -0.00031 1.17167 D46 -3.01928 -0.00002 0.00000 -0.00031 -0.00031 -3.01958 D47 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D48 -0.96322 0.00000 0.00000 -0.00024 -0.00024 -0.96346 D49 1.12870 -0.00001 0.00000 -0.00024 -0.00024 1.12847 D50 1.05299 -0.00001 0.00000 -0.00010 -0.00010 1.05290 D51 -3.08302 -0.00001 0.00000 -0.00025 -0.00025 -3.08327 D52 -0.99109 -0.00002 0.00000 -0.00025 -0.00025 -0.99134 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D55 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D56 2.10575 0.00000 0.00000 0.00005 0.00005 2.10580 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07757 0.00001 0.00000 0.00017 0.00017 -2.07740 D59 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D60 2.07757 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.78142 -0.00004 0.00000 -0.00280 -0.00280 1.77862 D63 -2.40312 0.00002 0.00000 -0.00193 -0.00193 -2.40504 D64 -0.33334 0.00000 0.00000 -0.00237 -0.00237 -0.33571 D65 -1.78142 0.00004 0.00000 0.00280 0.00280 -1.77862 D66 2.40312 -0.00002 0.00000 0.00193 0.00193 2.40504 D67 0.33333 0.00000 0.00000 0.00238 0.00238 0.33571 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12165 0.00000 0.00000 -0.00016 -0.00016 2.12149 D70 -2.14030 -0.00001 0.00000 -0.00042 -0.00042 -2.14072 D71 -2.12165 0.00000 0.00000 0.00016 0.00016 -2.12149 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02123 -0.00001 0.00000 -0.00026 -0.00026 2.02097 D74 2.14030 0.00001 0.00000 0.00042 0.00042 2.14072 D75 -2.02124 0.00001 0.00000 0.00027 0.00027 -2.02097 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.89054 -0.00001 0.00000 -0.00137 -0.00137 1.88918 D78 -0.19958 0.00000 0.00000 -0.00143 -0.00143 -0.20101 D79 -2.27783 0.00000 0.00000 -0.00128 -0.00128 -2.27912 D80 -1.89054 0.00001 0.00000 0.00136 0.00136 -1.88918 D81 0.19959 0.00000 0.00000 0.00142 0.00142 0.20101 D82 2.27784 0.00000 0.00000 0.00128 0.00128 2.27912 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 10 minutes 29.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 13:01:20 2018.